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

C39H38N4O5 — CID 46212229

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

(6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46212229) has the molecular formula C39H38N4O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 46212229
• Molecular Formula: C39H38N4O5
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.28
• IUPAC Name: (6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCCOc1ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C39H38N4O5/c1-46-35-24-32-34(40-26-29-14-11-21-42(29)38(32)44)25-36(35)48-23-10-3-2-9-22-47-30-19-17-28(18-20-30)43-37(27-12-5-4-6-13-27)41-33-16-8-7-15-31(33)39(43)45/h4-8,12-13,15-20,24-26,29H,2-3,9-11,14,21-23H2,1H3/t29-/m0/s1
• InChIKey: CYBFETUPRYZBLH-LJAQVGFWSA-N
• XLogP: 7.40
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46212229) is (6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCCOc1ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is CYBFETUPRYZBLH-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H38N4O5/c1-46-35-24-32-34(40-26-29-14-11-21-42(29)38(32)44)25-36(35)48-23-10-3-2-9-22-47-30-19-17-28(18-20-30)43-37(27-12-5-4-6-13-27)41-33-16-8-7-15-31(33)39(43)45/h4-8,12-13,15-20,24-26,29H,2-3,9-11,14,21-23H2,1H3/t29-/m0/s1.

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

(6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 642.76 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46212229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).