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

C31H28N2O3 — CID 16645965

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

9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 16645965) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 16645965
• Molecular Formula: C31H28N2O3
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.21
• IUPAC Name: 9-(furan-2-yl)-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)CC(c4ccco4)C3)C2c2ccccc2)cc1
• InChI: InChI=1S/C31H28N2O3/c1-35-24-15-13-21(14-16-24)20-33-27-11-6-5-10-25(27)32-26-18-23(29-12-7-17-36-29)19-28(34)30(26)31(33)22-8-3-2-4-9-22/h2-17,23,31-32H,18-20H2,1H3
• InChIKey: IVLKWMOZVCUMGY-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 16645965) is 9-(furan-2-yl)-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 9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(furan-2-yl)-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)CC(c4ccco4)C3)C2c2ccccc2)cc1.

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

The InChIKey is IVLKWMOZVCUMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-35-24-15-13-21(14-16-24)20-33-27-11-6-5-10-25(27)32-26-18-23(29-12-7-17-36-29)19-28(34)30(26)31(33)22-8-3-2-4-9-22/h2-17,23,31-32H,18-20H2,1H3.

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

9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 476.58 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 16645965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).