2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

C20H17FN2O — CID 68584553

IUPAC2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2ccccc2)c(F)c2oc(C3CCCC3)nc2c1C#N
InChIInChI=1S/C20H17FN2O/c1-12-15(11-22)18-19(24-20(23-18)14-9-5-6-10-14)17(21)16(12)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-10H2,1H3
InChIKeyFGLVFEQHAMRBML-UHFFFAOYSA-N
MW320.37 g/mol
LogP5.47
Rot. Bonds2

About 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584553) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584553
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2ccccc2)c(F)c2oc(C3CCCC3)nc2c1C#N
InChIInChI=1S/C20H17FN2O/c1-12-15(11-22)18-19(24-20(23-18)14-9-5-6-10-14)17(21)16(12)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-10H2,1H3
InChIKeyFGLVFEQHAMRBML-UHFFFAOYSA-N
XLogP5.47
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.37
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid
CID 68585401
2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584988
7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584728
7-fluoro-5-methyl-2-morpholin-4-yl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584434
4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid
CID 68587388
2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile
CID 68584984
2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid
CID 68584701
N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide
CID 68585971
6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
CID 68585557
[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
CID 68585250

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 68584553) is 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is Cc1c(-c2ccccc2)c(F)c2oc(C3CCCC3)nc2c1C#N.
What is the InChIKey of 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is FGLVFEQHAMRBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O/c1-12-15(11-22)18-19(24-20(23-18)14-9-5-6-10-14)17(21)16(12)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-10H2,1H3.
What are the key properties of 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 320.37 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).