CAS 1361563-40-7 (1Z,3Z)-1,3-Bis[[(4S)-4,5-dihydro-4-isopropyl-2-oxazolyl]methylene]-2,3-dihydro-1H-isoindole molecular structure

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CAS RN: 1361563-40-7

(1Z,3Z)-1,3-Bis[[(4S)-4,5-dihydro-4-isopropyl-2-oxazolyl]methylene]-2,3-dihydro-1H-isoindole

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4 package records2 with current stock1 grade group

Grade In stock only

Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
Batchno.20260527	100mg	In stock	Shanghai, Shenzhen, Wuhan, Chengdu		Inquiry
Batchno.20251110	100mg / 250mg / 1g	Out of stock		8-10 business days	Inquiry
Batchno.20250603	1g	Out of stock			Inquiry
Batchno.20260106	250mg	In stock	Shenzhen		Inquiry

Product code: starshine_CAS1361563-40-7
Purity/Analytical Methods: >99.0%

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1361563-40-7 / (4S)-4-propan-2-yl-2-[(Z)-[(3Z)-3-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole

Standard CAS: 1361563-40-7 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1361563-40-7

Multi CAS

Molecular Formula

C22H27N3O2

Molecular Weight

365.500000

Exact Mass

365.210327

SMILES

CC([C@@H]1N=C(OC1)/C=C/2\N/C(=C\C3=N[C@H](CO3)C(C)C)/C4=CC=CC=C24)C

InChI

InChI=1S/C22H27N3O2/c1-13(2)19-11-26-21(24-19)9-17-15-7-5-6-8-16(15)18(23-17)10-22-25-20(12-27-22)14(3)4/h5-10,13-14,19-20,23H,11-12H2,1-4H3/b17-9-,18-10-/t19-,20-/m1/s1

InChIKey

XVSFUWLKMKBJQK-FGIQOQFNSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.45

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

110.5

TPSA

58.97

LogP / Solubility

WLOGP

2.64

MLOGP

2.34

XLogP3

3.8

Consensus LogP

2.93

Log S (ESOL)

-3.75

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.46

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.7

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-3.08

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

(1Z,3Z)-1,3-Bis[[(4S)-4,5-dihydro-4-isopropyl-2-oxazolyl]methylene]-2,3-dihydro-1H-isoindole

Product Availability

1361563-40-7 / (4S)-4-propan-2-yl-2-[(Z)-[(3Z)-3-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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