(6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C36H32Cl2FN3O2 — CID 98056406

About (6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 98056406) has the molecular formula C36H32Cl2FN3O2 and a molecular weight of 628.58 g/mol. Its IUPAC name is (6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 98056406
• Molecular Formula: C36H32Cl2FN3O2
• Molecular Weight: 628.58 g/mol
• Exact Mass: 627.19
• IUPAC Name: (6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C36H32Cl2FN3O2/c1-3-41(4-2)27-16-11-23(12-17-27)35-34-31(20-25(21-33(34)43)22-9-14-26(39)15-10-22)40-30-7-5-6-8-32(30)42(35)36(44)24-13-18-28(37)29(38)19-24/h5-19,25,35,40H,3-4,20-21H2,1-2H3/t25-,35-/m1/s1
• InChIKey: PKAZIMLJGRYIMW-XKWLHOGNSA-N
• XLogP: 9.19
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.58
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 98056406) is (6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is PKAZIMLJGRYIMW-XKWLHOGNSA-N. The full InChI is InChI=1S/C36H32Cl2FN3O2/c1-3-41(4-2)27-16-11-23(12-17-27)35-34-31(20-25(21-33(34)43)22-9-14-26(39)15-10-22)40-30-7-5-6-8-32(30)42(35)36(44)24-13-18-28(37)29(38)19-24/h5-19,25,35,40H,3-4,20-21H2,1-2H3/t25-,35-/m1/s1.

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

(6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 628.58 g/mol, XLogP of 9.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 98056406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).