N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide

C17H13FN2O2 — CID 71938315

IUPACN-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCN(C(=O)c1cc2ccccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O2/c1-20(13-8-6-12(18)7-9-13)17(22)15-10-11-4-2-3-5-14(11)16(21)19-15/h2-10H,1H3,(H,19,21)
InChIKeyXZGSSIHYKVLBCL-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.94
Rot. Bonds2

About N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide

N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 71938315) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID71938315
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC NameN-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCN(C(=O)c1cc2ccccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O2/c1-20(13-8-6-12(18)7-9-13)17(22)15-10-11-4-2-3-5-14(11)16(21)19-15/h2-10H,1H3,(H,19,21)
InChIKeyXZGSSIHYKVLBCL-UHFFFAOYSA-N
XLogP2.94
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide (CID 71938315) is N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide is CN(C(=O)c1cc2ccccc2c(=O)[nH]1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is XZGSSIHYKVLBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-20(13-8-6-12(18)7-9-13)17(22)15-10-11-4-2-3-5-14(11)16(21)19-15/h2-10H,1H3,(H,19,21).
What are the key properties of N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide?
N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 296.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 71938315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).