3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile

C19H15FN4O — CID 46853594

IUPAC3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile
SMILESN#Cc1cc(F)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C19H15FN4O/c20-14-8-13(11-21)9-15(10-14)24-7-3-5-18-17(12-24)23-19(25-18)16-4-1-2-6-22-16/h1-2,4,6,8-10H,3,5,7,12H2
InChIKeyLSFHNIREHLCBIC-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.70
Rot. Bonds2

About 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile

3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile (PubChem CID 46853594) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile
PubChem CID46853594
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile
SMILESN#Cc1cc(F)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C19H15FN4O/c20-14-8-13(11-21)9-15(10-14)24-7-3-5-18-17(12-24)23-19(25-18)16-4-1-2-6-22-16/h1-2,4,6,8-10H,3,5,7,12H2
InChIKeyLSFHNIREHLCBIC-UHFFFAOYSA-N
XLogP3.70
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile (CID 46853594) is 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile is N#Cc1cc(F)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1.
What is the InChIKey of 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile?
The InChIKey is LSFHNIREHLCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c20-14-8-13(11-21)9-15(10-14)24-7-3-5-18-17(12-24)23-19(25-18)16-4-1-2-6-22-16/h1-2,4,6,8-10H,3,5,7,12H2.
What are the key properties of 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile?
3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile has a molecular weight of 334.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile is sourced from PubChem (CID 46853594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).