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

C20H16FN3O — CID 58076787

IUPAC3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile
SMILESCC1CC(c2cc(F)cc(C#N)c2)Cc2oc(-c3ccccn3)nc21
InChIInChI=1S/C20H16FN3O/c1-12-6-14(15-7-13(11-22)8-16(21)9-15)10-18-19(12)24-20(25-18)17-4-2-3-5-23-17/h2-5,7-9,12,14H,6,10H2,1H3
InChIKeyMAEDTWYWNWDHDA-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.58
Rot. Bonds2

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

3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile (PubChem CID 58076787) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile
PubChem CID58076787
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile
SMILESCC1CC(c2cc(F)cc(C#N)c2)Cc2oc(-c3ccccn3)nc21
InChIInChI=1S/C20H16FN3O/c1-12-6-14(15-7-13(11-22)8-16(21)9-15)10-18-19(12)24-20(25-18)17-4-2-3-5-23-17/h2-5,7-9,12,14H,6,10H2,1H3
InChIKeyMAEDTWYWNWDHDA-UHFFFAOYSA-N
XLogP4.58
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile with MolForge

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Related Compounds

3-fluoro-5-(7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)benzonitrile
CID 66706312
5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076950
3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile
CID 58076811
6-(3-fluoro-5-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076836
5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 58076855
3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile
CID 58077103
2-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)pyridine-3-carbonitrile
CID 66706212
3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile
CID 46932012
3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile
CID 66706248
5-(3-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076871
3-fluoro-5-(1-pyridin-2-ylethylamino)benzonitrile
CID 102815363
5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58077087

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile (CID 58076787) is 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile is CC1CC(c2cc(F)cc(C#N)c2)Cc2oc(-c3ccccn3)nc21.
What is the InChIKey of 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile?
The InChIKey is MAEDTWYWNWDHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-12-6-14(15-7-13(11-22)8-16(21)9-15)10-18-19(12)24-20(25-18)17-4-2-3-5-23-17/h2-5,7-9,12,14H,6,10H2,1H3.
What are the key properties of 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile?
3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile has a molecular weight of 333.37 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile is sourced from PubChem (CID 58076787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).