(6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C32H31FN4O5 — CID 46211941

About (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46211941) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 46211941
• Molecular Formula: C32H31FN4O5
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.23
• IUPAC Name: (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCOc1ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C32H31FN4O5/c1-20-35-27-12-11-24(16-25(27)32(39)37(20)22-9-7-21(33)8-10-22)41-14-3-4-15-42-30-18-28-26(17-29(30)40-2)31(38)36-13-5-6-23(36)19-34-28/h7-12,16-19,23H,3-6,13-15H2,1-2H3/t23-/m0/s1
• InChIKey: PBNSXJLLYCOCCQ-QHCPKHFHSA-N
• XLogP: 5.40
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.40
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)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46211941) is (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCOc1ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is PBNSXJLLYCOCCQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-20-35-27-12-11-24(16-25(27)32(39)37(20)22-9-7-21(33)8-10-22)41-14-3-4-15-42-30-18-28-26(17-29(30)40-2)31(38)36-13-5-6-23(36)19-34-28/h7-12,16-19,23H,3-6,13-15H2,1-2H3/t23-/m0/s1.

What are the key properties of (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 570.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46211941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).