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

C33H33IN4O5 — CID 46212179

About (6aS)-3-[4-[3-(4-iodo-2-methylphenyl)-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-iodo-2-methylphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46212179) has the molecular formula C33H33IN4O5 and a molecular weight of 692.55 g/mol. Its IUPAC name is (6aS)-3-[4-[3-(4-iodo-2-methylphenyl)-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-iodo-2-methylphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 46212179
• Molecular Formula: C33H33IN4O5
• Molecular Weight: 692.55 g/mol
• Exact Mass: 692.15
• IUPAC Name: (6aS)-3-[4-[3-(4-iodo-2-methylphenyl)-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(I)cc4C)c(=O)c3c1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C33H33IN4O5/c1-20-15-22(34)8-11-29(20)38-21(2)36-27-10-9-24(16-25(27)33(38)40)42-13-4-5-14-43-31-18-28-26(17-30(31)41-3)32(39)37-12-6-7-23(37)19-35-28/h8-11,15-19,23H,4-7,12-14H2,1-3H3/t23-/m0/s1
• InChIKey: ZJPMXOFQHVGAFP-QHCPKHFHSA-N
• XLogP: 6.17
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.55
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[3-(4-iodo-2-methylphenyl)-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-iodo-2-methylphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46212179) is (6aS)-3-[4-[3-(4-iodo-2-methylphenyl)-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-iodo-2-methylphenyl)-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-iodo-2-methylphenyl)-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(I)cc4C)c(=O)c3c1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[4-[3-(4-iodo-2-methylphenyl)-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 ZJPMXOFQHVGAFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H33IN4O5/c1-20-15-22(34)8-11-29(20)38-21(2)36-27-10-9-24(16-25(27)33(38)40)42-13-4-5-14-43-31-18-28-26(17-30(31)41-3)32(39)37-12-6-7-23(37)19-35-28/h8-11,15-19,23H,4-7,12-14H2,1-3H3/t23-/m0/s1.

What are the key properties of (6aS)-3-[4-[3-(4-iodo-2-methylphenyl)-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-iodo-2-methylphenyl)-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 692.55 g/mol, XLogP of 6.17, 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-iodo-2-methylphenyl)-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 46212179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).