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

C34H33N3O3 — CID 1018944

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

(6R,9R)-5-benzoyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1018944) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is (6R,9R)-5-benzoyl-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: (6R,9R)-5-benzoyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1018944
• Molecular Formula: C34H33N3O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.25
• IUPAC Name: (6R,9R)-5-benzoyl-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(=O)c2ccccc2)[C@H]3c2ccco2)cc1
• InChI: InChI=1S/C34H33N3O3/c1-3-36(4-2)26-18-16-23(17-19-26)25-21-28-32(30(38)22-25)33(31-15-10-20-40-31)37(29-14-9-8-13-27(29)35-28)34(39)24-11-6-5-7-12-24/h5-20,25,33,35H,3-4,21-22H2,1-2H3/t25-,33+/m1/s1
• InChIKey: GHTITRMZLWOIJC-HPMVVLTCSA-N
• XLogP: 7.34
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	7.34
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 (6R,9R)-5-benzoyl-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 (6R,9R)-5-benzoyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1018944) is (6R,9R)-5-benzoyl-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 (6R,9R)-5-benzoyl-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 (6R,9R)-5-benzoyl-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(=O)c2ccccc2)[C@H]3c2ccco2)cc1.

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

The InChIKey is GHTITRMZLWOIJC-HPMVVLTCSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-3-36(4-2)26-18-16-23(17-19-26)25-21-28-32(30(38)22-25)33(31-15-10-20-40-31)37(29-14-9-8-13-27(29)35-28)34(39)24-11-6-5-7-12-24/h5-20,25,33,35H,3-4,21-22H2,1-2H3/t25-,33+/m1/s1.

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

(6R,9R)-5-benzoyl-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 531.66 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-5-benzoyl-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 1018944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).