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

C34H38FN3O2 — CID 3647420

IUPAC6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2C3=C(CC(c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1
InChIInChI=1S/C34H38FN3O2/c1-5-37(6-2)27-17-13-24(14-18-27)34-33-29(20-25(21-31(33)39)23-11-15-26(35)16-12-23)36-28-9-7-8-10-30(28)38(34)32(40)19-22(3)4/h7-18,22,25,34,36H,5-6,19-21H2,1-4H3
InChIKeyZKSZHNLBXARCAH-UHFFFAOYSA-N
MW539.70 g/mol
LogP7.62
Rot. Bonds7

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

6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3647420) has the molecular formula C34H38FN3O2 and a molecular weight of 539.70 g/mol. Its IUPAC name is 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3647420
Molecular FormulaC34H38FN3O2
Molecular Weight539.70 g/mol
Exact Mass539.29
IUPAC Name6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2C3=C(CC(c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1
InChIInChI=1S/C34H38FN3O2/c1-5-37(6-2)27-17-13-24(14-18-27)34-33-29(20-25(21-31(33)39)23-11-15-26(35)16-12-23)36-28-9-7-8-10-30(28)38(34)32(40)19-22(3)4/h7-18,22,25,34,36H,5-6,19-21H2,1-4H3
InChIKeyZKSZHNLBXARCAH-UHFFFAOYSA-N
XLogP7.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1018945
(6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733732
(6R,9S)-6-[4-(diethylamino)phenyl]-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733263
(6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733246
(6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98056406
methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1044554
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
4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493524
(6S,9R)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1398737
(6S,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648
(6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1071022
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511

Frequently Asked Questions

What is the IUPAC name of 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3647420) is 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc(C2C3=C(CC(c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1.
What is the InChIKey of 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZKSZHNLBXARCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O2/c1-5-37(6-2)27-17-13-24(14-18-27)34-33-29(20-25(21-31(33)39)23-11-15-26(35)16-12-23)36-28-9-7-8-10-30(28)38(34)32(40)19-22(3)4/h7-18,22,25,34,36H,5-6,19-21H2,1-4H3.
What are the key properties of 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 539.70 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-5-(3-methylbutanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3647420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).