(6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C24H19ClN2O3 — CID 25419967

About (6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 25419967) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 25419967
• Molecular Formula: C24H19ClN2O3
• Molecular Weight: 418.88 g/mol
• Exact Mass: 418.11
• IUPAC Name: (6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccccc1N2
• InChI: InChI=1S/C24H19ClN2O3/c25-16-12-10-15(11-13-16)23-22-18(6-3-8-20(22)28)26-17-5-1-2-7-19(17)27(23)24(29)21-9-4-14-30-21/h1-2,4-5,7,9-14,23,26H,3,6,8H2/t23-/m0/s1
• InChIKey: TUNZEGFDZSCUPR-QHCPKHFHSA-N
• XLogP: 5.75
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.88
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 25419967) is (6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccccc1N2.

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

The InChIKey is TUNZEGFDZSCUPR-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c25-16-12-10-15(11-13-16)23-22-18(6-3-8-20(22)28)26-17-5-1-2-7-19(17)27(23)24(29)21-9-4-14-30-21/h1-2,4-5,7,9-14,23,26H,3,6,8H2/t23-/m0/s1.

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

(6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 418.88 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 25419967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).