(6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C27H26N2O2 — CID 40990398

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

(6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40990398) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40990398
• Molecular Formula: C27H26N2O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.20
• IUPAC Name: (6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C27H26N2O2/c1-31-21-16-14-19(15-17-21)18-29-24-12-6-5-10-22(24)28-23-11-7-13-25(30)26(23)27(29)20-8-3-2-4-9-20/h2-6,8-10,12,14-17,27-28H,7,11,13,18H2,1H3/t27-/m1/s1
• InChIKey: XCWYBDAEIQBXTP-HHHXNRCGSA-N
• XLogP: 5.88
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40990398) is (6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1.

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

The InChIKey is XCWYBDAEIQBXTP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-31-21-16-14-19(15-17-21)18-29-24-12-6-5-10-22(24)28-23-11-7-13-25(30)26(23)27(29)20-8-3-2-4-9-20/h2-6,8-10,12,14-17,27-28H,7,11,13,18H2,1H3/t27-/m1/s1.

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

(6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 410.52 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40990398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).