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

C24H21ClN2O2 — CID 27184349

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

(6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 27184349) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 27184349
• Molecular Formula: C24H21ClN2O2
• Molecular Weight: 404.90 g/mol
• Exact Mass: 404.13
• IUPAC Name: (6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1CCCC2=C1[C@@H](c1ccco1)N(Cc1ccc(Cl)cc1)c1ccccc1N2
• InChI: InChI=1S/C24H21ClN2O2/c25-17-12-10-16(11-13-17)15-27-20-7-2-1-5-18(20)26-19-6-3-8-21(28)23(19)24(27)22-9-4-14-29-22/h1-2,4-5,7,9-14,24,26H,3,6,8,15H2/t24-/m1/s1
• InChIKey: IBQYSSJTNSLJNR-XMMPIXPASA-N
• XLogP: 6.11
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.90
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 27184349) is (6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@@H](c1ccco1)N(Cc1ccc(Cl)cc1)c1ccccc1N2.

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

The InChIKey is IBQYSSJTNSLJNR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21ClN2O2/c25-17-12-10-16(11-13-17)15-27-20-7-2-1-5-18(20)26-19-6-3-8-21(28)23(19)24(27)22-9-4-14-29-22/h1-2,4-5,7,9-14,24,26H,3,6,8,15H2/t24-/m1/s1.

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

(6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 404.90 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 27184349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).