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

C29H26N2O4 — CID 16645977

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

6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 16645977) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 16645977
• Molecular Formula: C29H26N2O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.19
• IUPAC Name: 6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(CN2c3ccccc3NC3=C(C(=O)CC(c4ccco4)C3)C2c2ccco2)cc1
• InChI: InChI=1S/C29H26N2O4/c1-33-21-12-10-19(11-13-21)18-31-24-7-3-2-6-22(24)30-23-16-20(26-8-4-14-34-26)17-25(32)28(23)29(31)27-9-5-15-35-27/h2-15,20,29-30H,16-18H2,1H3
• InChIKey: XPLWTFSJSCXAMC-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 67.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 16645977) is 6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(CN2c3ccccc3NC3=C(C(=O)CC(c4ccco4)C3)C2c2ccco2)cc1.

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

The InChIKey is XPLWTFSJSCXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-33-21-12-10-19(11-13-21)18-31-24-7-3-2-6-22(24)30-23-16-20(26-8-4-14-34-26)17-25(32)28(23)29(31)27-9-5-15-35-27/h2-15,20,29-30H,16-18H2,1H3.

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

6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 466.54 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 16645977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).