N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide

C23H19FN4O2 — CID 136816284

IUPACN-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide
SMILESCc1nc(CC(NC(=O)c2nccc3ccccc23)c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C23H19FN4O2/c1-14-26-18(13-21(29)27-14)12-20(16-6-8-17(24)9-7-16)28-23(30)22-19-5-3-2-4-15(19)10-11-25-22/h2-11,13,20H,12H2,1H3,(H,28,30)(H,26,27,29)
InChIKeyFUUKSDHRWDVCBD-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.48
Rot. Bonds5

About N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide

N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide (PubChem CID 136816284) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide
PubChem CID136816284
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC NameN-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide
SMILESCc1nc(CC(NC(=O)c2nccc3ccccc23)c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C23H19FN4O2/c1-14-26-18(13-21(29)27-14)12-20(16-6-8-17(24)9-7-16)28-23(30)22-19-5-3-2-4-15(19)10-11-25-22/h2-11,13,20H,12H2,1H3,(H,28,30)(H,26,27,29)
InChIKeyFUUKSDHRWDVCBD-UHFFFAOYSA-N
XLogP3.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]pyridine-2-carboxamide
CID 136816281
5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 136763798
4-ethyl-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]thiadiazole-5-carboxamide
CID 136907963
2-ethoxy-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]benzamide
CID 136816308
N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(2-methylindol-1-yl)propanamide
CID 136860537
2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136816285
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 136816288
N-[(1R)-1-(4-fluorophenyl)-2-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 136735471
N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-2-pyridin-2-ylacetamide
CID 136891450
N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-2-methoxybenzamide
CID 136891459
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2,4,6-trimethyl-1H-indol-3-yl)acetamide
CID 136816292
N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2,4,6-trimethyl-1H-indol-3-yl)acetamide
CID 136850437

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide (CID 136816284) is N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide is Cc1nc(CC(NC(=O)c2nccc3ccccc23)c2ccc(F)cc2)cc(=O)[nH]1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide?
The InChIKey is FUUKSDHRWDVCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-14-26-18(13-21(29)27-14)12-20(16-6-8-17(24)9-7-16)28-23(30)22-19-5-3-2-4-15(19)10-11-25-22/h2-11,13,20H,12H2,1H3,(H,28,30)(H,26,27,29).
What are the key properties of N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide?
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 136816284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).