N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide

C24H24F2N2O3 — CID 45111345

IUPACN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCCOn1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O
InChIInChI=1S/C24H24F2N2O3/c1-3-31-28-14(2)20(18-11-6-12-19(26)21(18)24(28)30)23(29)27-22(15-7-4-8-15)16-9-5-10-17(25)13-16/h5-6,9-13,15,22H,3-4,7-8H2,1-2H3,(H,27,29)/t22-/m0/s1
InChIKeyGYFGDMPFIVINTN-QFIPXVFZSA-N
MW426.46 g/mol
LogP4.31
Rot. Bonds6

About N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 45111345) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID45111345
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCCOn1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O
InChIInChI=1S/C24H24F2N2O3/c1-3-31-28-14(2)20(18-11-6-12-19(26)21(18)24(28)30)23(29)27-22(15-7-4-8-15)16-9-5-10-17(25)13-16/h5-6,9-13,15,22H,3-4,7-8H2,1-2H3,(H,27,29)/t22-/m0/s1
InChIKeyGYFGDMPFIVINTN-QFIPXVFZSA-N
XLogP4.31
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(propylamino)isoquinoline-4-carboxamide
CID 59253002
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253067
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide
CID 67295722
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(2-methylfuran-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45376033
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-[[(3R)-pyrrolidin-3-yl]methyl]isoquinoline-4-carboxamide
CID 59253045
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253034
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45377791
2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 143917106
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 58286926
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(3-morpholin-4-ylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 45111197
tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate
CID 59253027

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide (CID 45111345) is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide is CCOn1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O.
What is the InChIKey of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is GYFGDMPFIVINTN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-3-31-28-14(2)20(18-11-6-12-19(26)21(18)24(28)30)23(29)27-22(15-7-4-8-15)16-9-5-10-17(25)13-16/h5-6,9-13,15,22H,3-4,7-8H2,1-2H3,(H,27,29)/t22-/m0/s1.
What are the key properties of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45111345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).