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

C28H24FN3O4 — CID 1490542

IUPAC4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccnc1
InChIInChI=1S/C28H24FN3O4/c29-20-9-7-17(8-10-20)19-14-22-27(24(33)15-19)28(18-4-3-13-30-16-18)32(25(34)11-12-26(35)36)23-6-2-1-5-21(23)31-22/h1-10,13,16,19,28,31H,11-12,14-15H2,(H,35,36)/t19-,28-/m0/s1
InChIKeyRWQGMRKFRYWTLL-VKGTZQKMSA-N
MW485.52 g/mol
LogP4.99
Rot. Bonds5

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

4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 1490542) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID1490542
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Name4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccnc1
InChIInChI=1S/C28H24FN3O4/c29-20-9-7-17(8-10-20)19-14-22-27(24(33)15-19)28(18-4-3-13-30-16-18)32(25(34)11-12-26(35)36)23-6-2-1-5-21(23)31-22/h1-10,13,16,19,28,31H,11-12,14-15H2,(H,35,36)/t19-,28-/m0/s1
InChIKeyRWQGMRKFRYWTLL-VKGTZQKMSA-N
XLogP4.99
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(6S,9S)-9-(4-tert-butylphenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493044
(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045178
(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045180
4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1213516
4-[(6R,9R)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1044436
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
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
(6R,9S)-5-acetyl-9-phenyl-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1131888
4-[9-(4-tert-butylphenyl)-7-oxo-6-pyridin-4-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 3652613
(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1076208
4-[(6S,9S)-9-(2-fluorophenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1385214
4-[(6S,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1386942

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 1490542) is 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccnc1.
What is the InChIKey of 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is RWQGMRKFRYWTLL-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H24FN3O4/c29-20-9-7-17(8-10-20)19-14-22-27(24(33)15-19)28(18-4-3-13-30-16-18)32(25(34)11-12-26(35)36)23-6-2-1-5-21(23)31-22/h1-10,13,16,19,28,31H,11-12,14-15H2,(H,35,36)/t19-,28-/m0/s1.
What are the key properties of 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 485.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1490542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).