5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C33H37N3O4 — CID 123498649

About 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 123498649) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 123498649
• Molecular Formula: C33H37N3O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCN(CCO)c1ccc(C2C3C(=O)CC(c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(C)=O)c(C)c1
• InChI: InChI=1S/C33H37N3O4/c1-5-35(16-17-37)25-12-15-27(21(2)18-25)33-32-29(34-28-8-6-7-9-30(28)36(33)22(3)38)19-24(20-31(32)39)23-10-13-26(40-4)14-11-23/h6-15,18,24,32-33,37H,5,16-17,19-20H2,1-4H3
• InChIKey: ZLTGMGZEEHNFCR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 123498649) is 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCN(CCO)c1ccc(C2C3C(=O)CC(c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(C)=O)c(C)c1.

What is the InChIKey of 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is ZLTGMGZEEHNFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-5-35(16-17-37)25-12-15-27(21(2)18-25)33-32-29(34-28-8-6-7-9-30(28)36(33)22(3)38)19-24(20-31(32)39)23-10-13-26(40-4)14-11-23/h6-15,18,24,32-33,37H,5,16-17,19-20H2,1-4H3.

What are the key properties of 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 539.68 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 123498649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).