5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid

C29H26F2N2O4 — CID 90094257

IUPAC5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
InChIInChI=1S/C29H26F2N2O4/c1-18(19-6-9-22(30)10-7-19)32-28(36)20-8-15-26-21(16-20)17-25(4-2-3-5-27(34)35)33(29(26)37)24-13-11-23(31)12-14-24/h6-18H,2-5H2,1H3,(H,32,36)(H,34,35)/t18-/m1/s1
InChIKeyNXJVSPCZMLVTEC-GOSISDBHSA-N
MW504.53 g/mol
LogP5.56
Rot. Bonds9

About 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid

5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid (PubChem CID 90094257) has the molecular formula C29H26F2N2O4 and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
PubChem CID90094257
Molecular FormulaC29H26F2N2O4
Molecular Weight504.53 g/mol
Exact Mass504.19
IUPAC Name5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
InChIInChI=1S/C29H26F2N2O4/c1-18(19-6-9-22(30)10-7-19)32-28(36)20-8-15-26-21(16-20)17-25(4-2-3-5-27(34)35)33(29(26)37)24-13-11-23(31)12-14-24/h6-18H,2-5H2,1H3,(H,32,36)(H,34,35)/t18-/m1/s1
InChIKeyNXJVSPCZMLVTEC-GOSISDBHSA-N
XLogP5.56
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647674
3-(3-(Carbamoyl)benzamido)-3-phenylpropanoic acid
CID 44418281
NF-56-EJ40
CID 138811017
3-(4-[(3,5-Dimethylphenyl)amino]-2-{[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl}phenyl)propanoic acid
CID 10413147
(2S)-2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10840881
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 39994248
3-[4-[(3,5-Difluorophenyl)amino]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 46887210
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(3-methylphenyl)amino]phenyl}propanoic acid
CID 46887240
5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid
CID 90095087
(3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647511
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-fluoro-5-[(4-fluorobenzoyl)amino]benzamide
CID 168287836
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 168290241

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid (CID 90094257) is 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid is C[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The InChIKey is NXJVSPCZMLVTEC-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26F2N2O4/c1-18(19-6-9-22(30)10-7-19)32-28(36)20-8-15-26-21(16-20)17-25(4-2-3-5-27(34)35)33(29(26)37)24-13-11-23(31)12-14-24/h6-18H,2-5H2,1H3,(H,32,36)(H,34,35)/t18-/m1/s1.
What are the key properties of 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid has a molecular weight of 504.53 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90094257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).