6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C30H32N2O3 — CID 17062305

About 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062305) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17062305
• Molecular Formula: C30H32N2O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.24
• IUPAC Name: 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)c1OC(C)C
• InChI: InChI=1S/C30H32N2O3/c1-18(2)35-30-22(8-7-11-27(30)34-4)29-28-25(31-23-9-5-6-10-24(23)32-29)16-21(17-26(28)33)20-14-12-19(3)13-15-20/h5-15,18,21,29,31-32H,16-17H2,1-4H3
• InChIKey: VSUDIUOOXMWRCB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062305) is 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)c1OC(C)C.

What is the InChIKey of 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is VSUDIUOOXMWRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-18(2)35-30-22(8-7-11-27(30)34-4)29-28-25(31-23-9-5-6-10-24(23)32-29)16-21(17-26(28)33)20-14-12-19(3)13-15-20/h5-15,18,21,29,31-32H,16-17H2,1-4H3.

What are the key properties of 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 468.60 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).