5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C35H38N2O8 — CID 4239284

About 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4239284) has the molecular formula C35H38N2O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 4239284
• Molecular Formula: C35H38N2O8
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.26
• IUPAC Name: 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
• InChI: InChI=1S/C35H38N2O8/c1-40-27-15-21(16-28(41-2)33(27)44-5)20-13-24-31(26(38)14-20)32(22-17-29(42-3)34(45-6)30(18-22)43-4)37(35(39)19-11-12-19)25-10-8-7-9-23(25)36-24/h7-10,15-20,32,36H,11-14H2,1-6H3
• InChIKey: FWPWYRSXUVWAGO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 4239284) is 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1cc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.

What is the InChIKey of 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is FWPWYRSXUVWAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O8/c1-40-27-15-21(16-28(41-2)33(27)44-5)20-13-24-31(26(38)14-20)32(22-17-29(42-3)34(45-6)30(18-22)43-4)37(35(39)19-11-12-19)25-10-8-7-9-23(25)36-24/h7-10,15-20,32,36H,11-14H2,1-6H3.

What are the key properties of 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 614.70 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4239284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).