4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate

C29H23FN3O6- — CID 4547769

IUPAC4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3cccc([N+](=O)[O-])c3)C2)C1c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O6/c30-20-10-8-17(9-11-20)29-28-23(15-19(16-25(28)34)18-4-3-5-21(14-18)33(38)39)31-22-6-1-2-7-24(22)32(29)26(35)12-13-27(36)37/h1-11,14,19,29,31H,12-13,15-16H2,(H,36,37)/p-1
InChIKeyQJWJZTNUTYDFGW-UHFFFAOYSA-M
MW528.52 g/mol
LogP4.16
Rot. Bonds6

About 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate

4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate (PubChem CID 4547769) has the molecular formula C29H23FN3O6- and a molecular weight of 528.52 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
PubChem CID4547769
Molecular FormulaC29H23FN3O6-
Molecular Weight528.52 g/mol
Exact Mass528.16
IUPAC Name4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3cccc([N+](=O)[O-])c3)C2)C1c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O6/c30-20-10-8-17(9-11-20)29-28-23(15-19(16-25(28)34)18-4-3-5-21(14-18)33(38)39)31-22-6-1-2-7-24(22)32(29)26(35)12-13-27(36)37/h1-11,14,19,29,31H,12-13,15-16H2,(H,36,37)/p-1
InChIKeyQJWJZTNUTYDFGW-UHFFFAOYSA-M
XLogP4.16
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 997930
(6S,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27905963
(6R,9R)-6-(4-methylphenyl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1420929
(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1420931
6-(4-methylphenyl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3441429
4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
CID 4748173
(6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40735978
(6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40735982
5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4616967
(6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1018897
(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1018896
4-[(6S,9S)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1044349

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The IUPAC name of 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate (CID 4547769) is 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The canonical SMILES for 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3cccc([N+](=O)[O-])c3)C2)C1c1ccc(F)cc1.
What is the InChIKey of 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The InChIKey is QJWJZTNUTYDFGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24FN3O6/c30-20-10-8-17(9-11-20)29-28-23(15-19(16-25(28)34)18-4-3-5-21(14-18)33(38)39)31-22-6-1-2-7-24(22)32(29)26(35)12-13-27(36)37/h1-11,14,19,29,31H,12-13,15-16H2,(H,36,37)/p-1.
What are the key properties of 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate has a molecular weight of 528.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate is sourced from PubChem (CID 4547769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).