3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile

C19H16N4O — CID 46931801

IUPAC3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3nc(-c4ccccn4)oc3C2)c1
InChIInChI=1S/C19H16N4O/c20-11-14-4-3-5-15(10-14)12-23-9-7-16-18(13-23)24-19(22-16)17-6-1-2-8-21-17/h1-6,8,10H,7,9,12-13H2
InChIKeyMIRWFLBBHAKZLN-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.17
Rot. Bonds3

About 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile

3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile (PubChem CID 46931801) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile
PubChem CID46931801
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3nc(-c4ccccn4)oc3C2)c1
InChIInChI=1S/C19H16N4O/c20-11-14-4-3-5-15(10-14)12-23-9-7-16-18(13-23)24-19(22-16)17-6-1-2-8-21-17/h1-6,8,10H,7,9,12-13H2
InChIKeyMIRWFLBBHAKZLN-UHFFFAOYSA-N
XLogP3.17
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile (CID 46931801) is 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCc3nc(-c4ccccn4)oc3C2)c1.
What is the InChIKey of 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile?
The InChIKey is MIRWFLBBHAKZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c20-11-14-4-3-5-15(10-14)12-23-9-7-16-18(13-23)24-19(22-16)17-6-1-2-8-21-17/h1-6,8,10H,7,9,12-13H2.
What are the key properties of 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile?
3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 46931801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).