7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile

C17H12F2N2O2 — CID 110448612

IUPAC7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(Cc1ccccc1F)C2C#N
InChIInChI=1S/C17H12F2N2O2/c1-23-14-7-6-12(19)15-13(8-20)21(17(22)16(14)15)9-10-4-2-3-5-11(10)18/h2-7,13H,9H2,1H3
InChIKeyVXFVXCQOOLEZGM-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.19
Rot. Bonds3

About 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile

7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448612) has the molecular formula C17H12F2N2O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448612
Molecular FormulaC17H12F2N2O2
Molecular Weight314.29 g/mol
Exact Mass314.09
IUPAC Name7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(Cc1ccccc1F)C2C#N
InChIInChI=1S/C17H12F2N2O2/c1-23-14-7-6-12(19)15-13(8-20)21(17(22)16(14)15)9-10-4-2-3-5-11(10)18/h2-7,13H,9H2,1H3
InChIKeyVXFVXCQOOLEZGM-UHFFFAOYSA-N
XLogP3.19
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448623
7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448624
2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448617
2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449099
N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
CID 110449019
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248
2-(2-fluoro-6-methoxyphenyl)-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 87150934
8-fluoro-5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbonitrile
CID 54411870
3-[(2,5-difluorophenyl)methyl]-2-(2,6-dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3842250
(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 70705968
3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594433
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133115140

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448612) is 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc(F)c2c1C(=O)N(Cc1ccccc1F)C2C#N.
What is the InChIKey of 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is VXFVXCQOOLEZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2/c1-23-14-7-6-12(19)15-13(8-20)21(17(22)16(14)15)9-10-4-2-3-5-11(10)18/h2-7,13H,9H2,1H3.
What are the key properties of 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 314.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).