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

C35H41N3O2 — CID 40733732

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

(6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40733732) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is (6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40733732
• Molecular Formula: C35H41N3O2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.32
• IUPAC Name: (6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(CC)CC)cc3)C2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C35H41N3O2/c1-4-7-9-18-33(40)38-31-17-13-12-16-29(31)36-30-23-27(25-19-21-28(22-20-25)37(5-2)6-3)24-32(39)34(30)35(38)26-14-10-8-11-15-26/h8,10-17,19-22,27,35-36H,4-7,9,18,23-24H2,1-3H3/t27-,35-/m0/s1
• InChIKey: KWCOWRNANSWYIX-UXCMTWRGSA-N
• XLogP: 8.01
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40733732) is (6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(CC)CC)cc3)C2)[C@@H]1c1ccccc1.

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

The InChIKey is KWCOWRNANSWYIX-UXCMTWRGSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-4-7-9-18-33(40)38-31-17-13-12-16-29(31)36-30-23-27(25-19-21-28(22-20-25)37(5-2)6-3)24-32(39)34(30)35(38)26-14-10-8-11-15-26/h8,10-17,19-22,27,35-36H,4-7,9,18,23-24H2,1-3H3/t27-,35-/m0/s1.

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

(6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 535.73 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40733732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).