N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide

C20H19FN2O — CID 15740682

IUPACN-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide
SMILESCCC(C)NC(=O)c1cc2ccccc2c(-c2ccccc2F)n1
InChIInChI=1S/C20H19FN2O/c1-3-13(2)22-20(24)18-12-14-8-4-5-9-15(14)19(23-18)16-10-6-7-11-17(16)21/h4-13H,3H2,1-2H3,(H,22,24)
InChIKeyYOEQTCBWMKLVML-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.57
Rot. Bonds4

About N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide

N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide (PubChem CID 15740682) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide
PubChem CID15740682
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC NameN-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide
SMILESCCC(C)NC(=O)c1cc2ccccc2c(-c2ccccc2F)n1
InChIInChI=1S/C20H19FN2O/c1-3-13(2)22-20(24)18-12-14-8-4-5-9-15(14)19(23-18)16-10-6-7-11-17(16)21/h4-13H,3H2,1-2H3,(H,22,24)
InChIKeyYOEQTCBWMKLVML-UHFFFAOYSA-N
XLogP4.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 10947695
1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336
N-butan-2-yl-4-(ethylamino)quinoline-2-carboxamide
CID 63377555
1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
CID 59672249
1-(2-chlorophenyl)-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 141187748
N-butan-2-yl-5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 110676745
1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
CID 43372252
6-N-butan-2-yl-2-N-[(2-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109094593
N-[(2R)-butan-2-yl]-3-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 7412332
N-butan-2-yl-6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine-4-carboxamide
CID 109362561
N-butan-2-yl-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
CID 109321429
1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)
CID 157370071

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide (CID 15740682) is N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide is CCC(C)NC(=O)c1cc2ccccc2c(-c2ccccc2F)n1.
What is the InChIKey of N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide?
The InChIKey is YOEQTCBWMKLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-3-13(2)22-20(24)18-12-14-8-4-5-9-15(14)19(23-18)16-10-6-7-11-17(16)21/h4-13H,3H2,1-2H3,(H,22,24).
What are the key properties of N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide?
N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide has a molecular weight of 322.38 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 15740682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).