(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C18H16FNO3 — CID 9117473

IUPAC(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NCCc2ccccc2F)Cc2ccccc21
InChIInChI=1S/C18H16FNO3/c19-15-8-4-2-5-12(15)9-10-20-17(21)16-11-13-6-1-3-7-14(13)18(22)23-16/h1-8,16H,9-11H2,(H,20,21)/t16-/m0/s1
InChIKeyZKJRWQMSKZMDFI-INIZCTEOSA-N
MW313.33 g/mol
LogP2.27
Rot. Bonds4

About (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 9117473) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID9117473
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NCCc2ccccc2F)Cc2ccccc21
InChIInChI=1S/C18H16FNO3/c19-15-8-4-2-5-12(15)9-10-20-17(21)16-11-13-6-1-3-7-14(13)18(22)23-16/h1-8,16H,9-11H2,(H,20,21)/t16-/m0/s1
InChIKeyZKJRWQMSKZMDFI-INIZCTEOSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 134039442
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 36821432
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 16649057
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30855892
(2S,5R)-5-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784268
1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide
CID 51079964
(3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7378930
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
(2R)-N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9081021
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 9117473) is (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)NCCc2ccccc2F)Cc2ccccc21.
What is the InChIKey of (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is ZKJRWQMSKZMDFI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-15-8-4-2-5-12(15)9-10-20-17(21)16-11-13-6-1-3-7-14(13)18(22)23-16/h1-8,16H,9-11H2,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 313.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 9117473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).