(4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C21H18FN3O2 — CID 97131542

IUPAC(4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCN(Cc1cccc2cnccc12)C(=O)[C@H]1CC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C21H18FN3O2/c1-25(12-14-4-2-3-13-11-23-8-7-16(13)14)21(27)18-10-20(26)24-19-6-5-15(22)9-17(18)19/h2-9,11,18H,10,12H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyRKHASHZKXAWMOR-SFHVURJKSA-N
MW363.39 g/mol
LogP3.46
Rot. Bonds3

About (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 97131542) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID97131542
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name(4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCN(Cc1cccc2cnccc12)C(=O)[C@H]1CC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C21H18FN3O2/c1-25(12-14-4-2-3-13-11-23-8-7-16(13)14)21(27)18-10-20(26)24-19-6-5-15(22)9-17(18)19/h2-9,11,18H,10,12H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyRKHASHZKXAWMOR-SFHVURJKSA-N
XLogP3.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide with MolForge

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Related Compounds

(4S)-7-fluoro-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 29434660
7-fluoro-N-methyl-2-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 47021219
(4S)-6-fluoro-N-methyl-2-oxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97149530
(4S)-N-[(2,4-dimethylphenyl)methyl]-7-fluoro-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 32896131
N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 70773424
N-(1,1-dioxothian-4-yl)-6-fluoro-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 70752414
(4S)-6-fluoro-4-(4-pyridin-4-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 97130056
N-(isoquinolin-5-ylmethyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 70721639
(4S)-6-fluoro-2-oxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97130921
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-7-fluoro-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18135621
(4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 97119608
5-[[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221762

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 97131542) is (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is CN(Cc1cccc2cnccc12)C(=O)[C@H]1CC(=O)Nc2ccc(F)cc21.
What is the InChIKey of (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is RKHASHZKXAWMOR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-25(12-14-4-2-3-13-11-23-8-7-16(13)14)21(27)18-10-20(26)24-19-6-5-15(22)9-17(18)19/h2-9,11,18H,10,12H2,1H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 363.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 97131542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).