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CAS 1062246-01-8 2-chloro-9-cyclopentyl-7,7-difluoro-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one molecular structure lightbox
CAS RN: 1062246-01-8

2-chloro-9-cyclopentyl-7,7-difluoro-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

  • Product code: SSC-007990
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1062246-01-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1062246-01-8 / 2-chloro-9-cyclopentyl-7,7-difluoro-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

2-CHLORO-9-CYCLOPENTYL-7,7-DIFLUORO-8,9-DIHYDRO-5H-PYRIMIDO[4,5-B][1,4]DIAZEPIN-6(7H)-ONE | MFCD25542099 | 2-chloro-9-cyclopentyl-7,7-difluoro-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

Standard CAS: 1062246-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1062246-01-8
Multi CAS
No
Molecular Formula
C12H13ClF2N4O
Molecular Weight
302.710000
Exact Mass
302.074595
SMILES
C1CCC(C1)N2CC(C(=O)NC3=CN=C(N=C32)Cl)(F)F
InChI
InChI=1S/C12H13ClF2N4O/c13-11-16-5-8-9(18-11)19(7-3-1-2-4-7)6-12(14,15)10(20)17-8/h5,7H,1-4,6H2,(H,17,20)
InChIKey
QUCPBKFOMWSJFG-UHFFFAOYSA-N
Synonyms
2-CHLORO-9-CYCLOPENTYL-7,7-DIFLUORO-8,9-DIHYDRO-5H-PYRIMIDO[4,5-B][1,4]DIAZEPIN-6(7H)-ONE MFCD25542099 2-chloro-9-cyclopentyl-7,7-difluoro-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one C12H13ClF2N4O SCHEMBL1559101

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.22
TPSA
58.12

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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