N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide

C13H11FN2O2 — CID 172901032

IUPACN-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NC1CC1)c1cc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C13H11FN2O2/c14-8-2-1-7-5-11(13(18)15-9-3-4-9)16-12(17)10(7)6-8/h1-2,5-6,9H,3-4H2,(H,15,18)(H,16,17)
InChIKeyPMTFRVCZKYMLQL-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.56
Rot. Bonds2

About N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide

N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 172901032) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID172901032
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC NameN-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NC1CC1)c1cc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C13H11FN2O2/c14-8-2-1-7-5-11(13(18)15-9-3-4-9)16-12(17)10(7)6-8/h1-2,5-6,9H,3-4H2,(H,15,18)(H,16,17)
InChIKeyPMTFRVCZKYMLQL-UHFFFAOYSA-N
XLogP1.56
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
CID 172901048
1-oxo-N-pyrrolidin-3-yl-2H-isoquinoline-3-carboxamide
CID 119449475
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indole-2-carboxamide
CID 110852734
N-(2-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride
CID 120598863
N-cyclopropyl-7-fluoro-2-oxochromene-3-carboxamide
CID 110486348
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
N-cyclopropyl-6-fluoro-3-methyl-1H-indole-2-carboxamide
CID 113205089
N-(4-hydroxycyclohexyl)-6-methyl-1H-indole-2-carboxamide
CID 110885323
1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide
CID 95580335
4-fluoro-N-(4-hydroxycyclohexyl)-1H-indole-2-carboxamide
CID 134010426
N-cyclopropyl-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 53003807
6-fluoro-N-(4-methylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 171999932

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide (CID 172901032) is N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NC1CC1)c1cc2ccc(F)cc2c(=O)[nH]1.
What is the InChIKey of N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is PMTFRVCZKYMLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-8-2-1-7-5-11(13(18)15-9-3-4-9)16-12(17)10(7)6-8/h1-2,5-6,9H,3-4H2,(H,15,18)(H,16,17).
What are the key properties of N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide?
N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 246.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 172901032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).