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

C29H31N3O3 — CID 1071022

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

(6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1071022) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1071022
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: (6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccco2)cc1
• InChI: InChI=1S/C29H31N3O3/c1-4-31(5-2)22-14-12-20(13-15-22)21-17-24-28(26(34)18-21)29(27-11-8-16-35-27)32(19(3)33)25-10-7-6-9-23(25)30-24/h6-16,21,29-30H,4-5,17-18H2,1-3H3/t21-,29-/m1/s1
• InChIKey: ORADDLQDUCYHLG-ONOMSOESSA-N
• XLogP: 6.05
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	6.05
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'}

Frequently Asked Questions

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

The IUPAC name of (6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1071022) is (6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccco2)cc1.

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

The InChIKey is ORADDLQDUCYHLG-ONOMSOESSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-31(5-2)22-14-12-20(13-15-22)21-17-24-28(26(34)18-21)29(27-11-8-16-35-27)32(19(3)33)25-10-7-6-9-23(25)30-24/h6-16,21,29-30H,4-5,17-18H2,1-3H3/t21-,29-/m1/s1.

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

(6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 469.59 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1071022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).