N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

C18H15FN2O2 — CID 37143352

IUPACN-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCCc1cccc(F)c1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H15FN2O2/c19-14-6-3-4-12(10-14)8-9-20-18(23)16-11-13-5-1-2-7-15(13)17(22)21-16/h1-7,10-11H,8-9H2,(H,20,23)(H,21,22)
InChIKeyBXGSZBPXQBRWFP-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.64
Rot. Bonds4

About N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 37143352) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID37143352
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCCc1cccc(F)c1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H15FN2O2/c19-14-6-3-4-12(10-14)8-9-20-18(23)16-11-13-5-1-2-7-15(13)17(22)21-16/h1-7,10-11H,8-9H2,(H,20,23)(H,21,22)
InChIKeyBXGSZBPXQBRWFP-UHFFFAOYSA-N
XLogP2.64
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-2-oxo-1H-quinoline-3-carboxamide
CID 16613142
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 86982130
2-(2,4-dioxoquinazolin-1-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 17425530
N-[2-(3-fluorophenyl)ethyl]-1H-indazole-3-carboxamide
CID 17397516
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide
CID 56817985
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 119619169
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 95783209
6-[2-(3-fluorophenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 43566561

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 37143352) is N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NCCc1cccc(F)c1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is BXGSZBPXQBRWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c19-14-6-3-4-12(10-14)8-9-20-18(23)16-11-13-5-1-2-7-15(13)17(22)21-16/h1-7,10-11H,8-9H2,(H,20,23)(H,21,22).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 310.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 37143352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).