(6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C33H39N3O3 — CID 40733710

About (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40733710) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40733710
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-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]1c1ccco1
• InChI: InChI=1S/C33H39N3O3/c1-4-7-8-15-31(38)36-28-13-10-9-12-26(28)34-27-21-24(23-16-18-25(19-17-23)35(5-2)6-3)22-29(37)32(27)33(36)30-14-11-20-39-30/h9-14,16-20,24,33-34H,4-8,15,21-22H2,1-3H3/t24-,33-/m1/s1
• InChIKey: HJXSFSNWYRJIMN-GJBXTBEHSA-N
• XLogP: 7.61
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40733710) is (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-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]1c1ccco1.

What is the InChIKey of (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is HJXSFSNWYRJIMN-GJBXTBEHSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-4-7-8-15-31(38)36-28-13-10-9-12-26(28)34-27-21-24(23-16-18-25(19-17-23)35(5-2)6-3)22-29(37)32(27)33(36)30-14-11-20-39-30/h9-14,16-20,24,33-34H,4-8,15,21-22H2,1-3H3/t24-,33-/m1/s1.

What are the key properties of (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 525.69 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40733710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).