(6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C32H33FN2O3 — CID 27858645

About (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 27858645) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 27858645
• Molecular Formula: C32H33FN2O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.25
• IUPAC Name: (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C32H33FN2O3/c1-3-4-5-13-30(37)35-28-12-7-6-11-26(28)34-27-19-23(21-14-16-24(33)17-15-21)20-29(36)31(27)32(35)22-9-8-10-25(18-22)38-2/h6-12,14-18,23,32,34H,3-5,13,19-20H2,1-2H3/t23-,32-/m0/s1
• InChIKey: MLSJSZFTSVEINR-UDNBHOFDSA-N
• XLogP: 7.32
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 27858645) is (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(OC)c1.

What is the InChIKey of (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is MLSJSZFTSVEINR-UDNBHOFDSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-3-4-5-13-30(37)35-28-12-7-6-11-26(28)34-27-19-23(21-14-16-24(33)17-15-21)20-29(36)31(27)32(35)22-9-8-10-25(18-22)38-2/h6-12,14-18,23,32,34H,3-5,13,19-20H2,1-2H3/t23-,32-/m0/s1.

What are the key properties of (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 512.63 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 27858645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).