(6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C30H27ClN4O4 — CID 24737638

About (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 24737638) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 24737638
• Molecular Formula: C30H27ClN4O4
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.17
• IUPAC Name: (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCn1c(=O)nc(-c3ccccc3)c3cc(Cl)ccc31)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C30H27ClN4O4/c1-38-26-16-22-24(32-18-21-9-5-12-34(21)29(22)36)17-27(26)39-14-6-13-35-25-11-10-20(31)15-23(25)28(33-30(35)37)19-7-3-2-4-8-19/h2-4,7-8,10-11,15-18,21H,5-6,9,12-14H2,1H3/t21-/m0/s1
• InChIKey: RGWZQFXKEORKNL-NRFANRHFSA-N
• XLogP: 5.52
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 24737638) is (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCn1c(=O)nc(-c3ccccc3)c3cc(Cl)ccc31)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is RGWZQFXKEORKNL-NRFANRHFSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c1-38-26-16-22-24(32-18-21-9-5-12-34(21)29(22)36)17-27(26)39-14-6-13-35-25-11-10-20(31)15-23(25)28(33-30(35)37)19-7-3-2-4-8-19/h2-4,7-8,10-11,15-18,21H,5-6,9,12-14H2,1H3/t21-/m0/s1.

What are the key properties of (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 543.02 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 24737638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).