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

C30H24Cl2N2O3 — CID 17221006

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

5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride (PubChem CID 17221006) has the molecular formula C30H24Cl2N2O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
• PubChem CID: 17221006
• Molecular Formula: C30H24Cl2N2O3
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.12
• IUPAC Name: 5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
• SMILES: Cl.O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2
• InChI: InChI=1S/C30H23ClN2O3.ClH/c31-22-14-12-20(13-15-22)30(35)33-25-10-5-4-9-23(25)32-24-17-21(27-11-6-16-36-27)18-26(34)28(24)29(33)19-7-2-1-3-8-19;/h1-16,21,29,32H,17-18H2;1H
• InChIKey: WXEWFQZUBOJWCY-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride (CID 17221006) is 5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride.

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

The canonical SMILES for 5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride is Cl.O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2.

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

The InChIKey is WXEWFQZUBOJWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O3.ClH/c31-22-14-12-20(13-15-22)30(35)33-25-10-5-4-9-23(25)32-24-17-21(27-11-6-16-36-27)18-26(34)28(24)29(33)19-7-2-1-3-8-19;/h1-16,21,29,32H,17-18H2;1H.

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

5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride has a molecular weight of 531.44 g/mol, XLogP of 7.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride is sourced from PubChem (CID 17221006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).