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

C30H32N2O3 — CID 17061465

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

6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061465) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17061465
• Molecular Formula: C30H32N2O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.24
• IUPAC Name: 6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(C)Oc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccc(OC)c2)C3)cc1
• InChI: InChI=1S/C30H32N2O3/c1-4-19(2)35-23-14-12-20(13-15-23)30-29-27(31-25-10-5-6-11-26(25)32-30)17-22(18-28(29)33)21-8-7-9-24(16-21)34-3/h5-16,19,22,30-32H,4,17-18H2,1-3H3
• InChIKey: HRJWWXGWMYENDB-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061465) is 6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(C)Oc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccc(OC)c2)C3)cc1.

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

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

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

6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 468.60 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).