5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H33N3O4 — CID 71570623

About 5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 71570623) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 71570623
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: 5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCN(CC)c1ccc(C2C3=C(CC(c4ccc(O)c(O)c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1
• InChI: InChI=1S/C31H33N3O4/c1-4-33(5-2)23-13-10-20(11-14-23)31-30-25(32-24-8-6-7-9-26(24)34(31)19(3)35)16-22(18-29(30)38)21-12-15-27(36)28(37)17-21/h6-15,17,22,31-32,36-37H,4-5,16,18H2,1-3H3
• InChIKey: USXMQIKWQCQQKX-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 71570623) is 5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc(C2C3=C(CC(c4ccc(O)c(O)c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1.

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

The InChIKey is USXMQIKWQCQQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-4-33(5-2)23-13-10-20(11-14-23)31-30-25(32-24-8-6-7-9-26(24)34(31)19(3)35)16-22(18-29(30)38)21-12-15-27(36)28(37)17-21/h6-15,17,22,31-32,36-37H,4-5,16,18H2,1-3H3.

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

5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 511.62 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 71570623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).