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

C17H14FNO3 — CID 829970

IUPAC(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@]1(C(=O)Nc2ccccc2F)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H14FNO3/c1-17(16(21)19-14-9-5-4-8-13(14)18)10-11-6-2-3-7-12(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)/t17-/m1/s1
InChIKeyPCBNOZGXHGVCPM-QGZVFWFLSA-N
MW299.30 g/mol
LogP2.94
Rot. Bonds2

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

(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 829970) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID829970
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@]1(C(=O)Nc2ccccc2F)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H14FNO3/c1-17(16(21)19-14-9-5-4-8-13(14)18)10-11-6-2-3-7-12(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)/t17-/m1/s1
InChIKeyPCBNOZGXHGVCPM-QGZVFWFLSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-(2-fluorophenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4904914
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
3-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134044672
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 829970) is (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is C[C@]1(C(=O)Nc2ccccc2F)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is PCBNOZGXHGVCPM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-17(16(21)19-14-9-5-4-8-13(14)18)10-11-6-2-3-7-12(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)/t17-/m1/s1.
What are the key properties of (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 299.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 829970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).