3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile

C20H17N3O — CID 46932012

IUPAC3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CC2CCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C20H17N3O/c21-13-16-5-3-4-14(11-16)10-15-7-8-19-18(12-15)23-20(24-19)17-6-1-2-9-22-17/h1-6,9,11,15H,7-8,10,12H2
InChIKeyOEVQGJJBZMANER-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.96
Rot. Bonds3

About 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile

3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile (PubChem CID 46932012) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile
PubChem CID46932012
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CC2CCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C20H17N3O/c21-13-16-5-3-4-14(11-16)10-15-7-8-19-18(12-15)23-20(24-19)17-6-1-2-9-22-17/h1-6,9,11,15H,7-8,10,12H2
InChIKeyOEVQGJJBZMANER-UHFFFAOYSA-N
XLogP3.96
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58077087
5-(3-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076871
2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
CID 58077170
3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile
CID 58076811
2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 58076965
2-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)pyridine-3-carbonitrile
CID 66706212
5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 58076855
3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile
CID 66706248
6-(3-fluoro-5-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076836
2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)pyridine-3-carbonitrile
CID 66706210
(2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methanamine
CID 82391208
ethane;3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 91230916

Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile (CID 46932012) is 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile is N#Cc1cccc(CC2CCc3oc(-c4ccccn4)nc3C2)c1.
What is the InChIKey of 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile?
The InChIKey is OEVQGJJBZMANER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c21-13-16-5-3-4-14(11-16)10-15-7-8-19-18(12-15)23-20(24-19)17-6-1-2-9-22-17/h1-6,9,11,15H,7-8,10,12H2.
What are the key properties of 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile?
3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 46932012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).