7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one

C16H13ClFNO — CID 143187694

IUPAC7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one
SMILESCc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C16H13ClFNO/c1-10-6-12-9-19(16(20)15(12)14(17)7-10)8-11-2-4-13(18)5-3-11/h2-7H,8-9H2,1H3
InChIKeyPQVFATUHJNTIAV-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.94
Rot. Bonds2

About 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one

7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one (PubChem CID 143187694) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one
PubChem CID143187694
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one
SMILESCc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C16H13ClFNO/c1-10-6-12-9-19(16(20)15(12)14(17)7-10)8-11-2-4-13(18)5-3-11/h2-7H,8-9H2,1H3
InChIKeyPQVFATUHJNTIAV-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[2-chloro-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 46890440
(R)-7-chloro-9-ethyl-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CID 11483068
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9440777
[2-chloro-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 46890484
2-[5-[(3-Chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
CID 118729300
2-[6-[(3-Chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
2-[7-[(3-Chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride
CID 118729304
2-[8-[(3-Chlorophenyl)methyl-methylamino]octyl]isoindole-1,3-dione;hydrochloride
CID 118729306
[3-(2-Chlorophenyl)-4-methylphenyl]-(2,5-dihydropyrrol-1-yl)methanone
CID 127053040
5-Chloro-2-(4-phenylbutyl)isoindole-1,3-dione
CID 44440475
6-(4-Chlorophenyl)isoindolin-1-one
CID 49830492
3-chloro-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 60392395

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one (CID 143187694) is 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one is Cc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one?
The InChIKey is PQVFATUHJNTIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c1-10-6-12-9-19(16(20)15(12)14(17)7-10)8-11-2-4-13(18)5-3-11/h2-7H,8-9H2,1H3.
What are the key properties of 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one?
7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one has a molecular weight of 289.74 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143187694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).