N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide

C18H14F2N2O2 — CID 136541810

IUPACN-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide
SMILESCn1c(C(=O)NCc2ccc(F)c(F)c2)cc2ccccc2c1=O
InChIInChI=1S/C18H14F2N2O2/c1-22-16(9-12-4-2-3-5-13(12)18(22)24)17(23)21-10-11-6-7-14(19)15(20)8-11/h2-9H,10H2,1H3,(H,21,23)
InChIKeyNPDIKNZYIWPVHZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.75
Rot. Bonds3

About N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide (PubChem CID 136541810) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide
PubChem CID136541810
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide
SMILESCn1c(C(=O)NCc2ccc(F)c(F)c2)cc2ccccc2c1=O
InChIInChI=1S/C18H14F2N2O2/c1-22-16(9-12-4-2-3-5-13(12)18(22)24)17(23)21-10-11-6-7-14(19)15(20)8-11/h2-9H,10H2,1H3,(H,21,23)
InChIKeyNPDIKNZYIWPVHZ-UHFFFAOYSA-N
XLogP2.75
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-oxo-N-propylisoquinoline-3-carboxamide
CID 171701439
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
3,4-difluoro-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzamide
CID 110352040
2-methyl-1-oxoisoquinoline-3-carboxamide
CID 171701094
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid
CID 167977581
N-[(3-chloro-4-fluorophenyl)methyl]-1,5-dimethyl-4-oxopyrrolo[3,2-c]pyridine-2-carboxamide
CID 53134500
6-methoxy-2-methyl-1-oxo-N-(pyridin-4-ylmethyl)isoquinoline-3-carboxamide
CID 172892804
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
2-methyl-1-oxo-N-(5-phenyl-1,2-oxazol-3-yl)isoquinoline-3-carboxamide
CID 167763607
N-[(3,4-difluorophenyl)methyl]-6-fluoropyridine-2-carboxamide
CID 113323547
N-[(3,4-difluorophenyl)methyl]-3-phenylpropanamide
CID 110781032
2-ethyl-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 171701221

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide (CID 136541810) is N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide is Cn1c(C(=O)NCc2ccc(F)c(F)c2)cc2ccccc2c1=O.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide?
The InChIKey is NPDIKNZYIWPVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-22-16(9-12-4-2-3-5-13(12)18(22)24)17(23)21-10-11-6-7-14(19)15(20)8-11/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide has a molecular weight of 328.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide is sourced from PubChem (CID 136541810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).