![CAS 1180843-77-9 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 11-chloro-2,3,3a,12b-tetrahydro-2-Methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1180843-77-9.gif)
CAS RN: 1180843-77-9
1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 11-chloro-2,3,3a,12b-tetrahydro-2-Methyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251006 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1180843-77-9
- Purity/Analytical Methods: >99.0%
1180843-77-9 / 17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
DTXSID401335230 | Trans-(+-)-11-Chloro-2,3,3a,12b-Tetrahydro-2-Methyl-1h-Dibenz(2,3:6,7)Oxepino(4,5-C)Pyrrol-1-One | Trans-(+-)-11-chloro-2,3,3a,12b-tetrahydro-2-methyl-1h-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
Basic Information
CAS
1180843-77-9
Multi CAS
Yes
Molecular Formula
C17H14ClNO2
Molecular Weight
299.700000
Exact Mass
299.071306
SMILES
CN1CC2C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
InChI
InChI=1S/C17H14ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8,13,16H,9H2,1H3
InChIKey
OOUVAHYYJVOIIB-UHFFFAOYSA-N
Synonyms
DTXSID401335230
Trans-(+-)-11-Chloro-2,3,3a,12b-Tetrahydro-2-Methyl-1h-Dibenz(2,3:6,7)Oxepino(4,5-C)Pyrrol-1-One
Trans-(+-)-11-chloro-2,3,3a,12b-tetrahydro-2-methyl-1h-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
RefChem:898678
DTXCID501764965
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
H-bond acceptors
2
Molar refractivity
81.09
TPSA
29.54
LogP / Solubility
WLOGP
3.79
MLOGP
3.34
XLogP3
3.1
Consensus LogP
3.41
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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