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

C20H15F3N4O — CID 66706248

IUPAC3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N2CCCc3nc(-c4ccccn4)oc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)14-8-13(11-24)9-15(10-14)27-7-3-5-16-18(12-27)28-19(26-16)17-4-1-2-6-25-17/h1-2,4,6,8-10H,3,5,7,12H2
InChIKeyUXMVZMXWJDUTGH-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.58
Rot. Bonds2

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

3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 66706248) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID66706248
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N2CCCc3nc(-c4ccccn4)oc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)14-8-13(11-24)9-15(10-14)27-7-3-5-16-18(12-27)28-19(26-16)17-4-1-2-6-25-17/h1-2,4,6,8-10H,3,5,7,12H2
InChIKeyUXMVZMXWJDUTGH-UHFFFAOYSA-N
XLogP4.58
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.58
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-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile (CID 66706248) is 3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(N2CCCc3nc(-c4ccccn4)oc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is UXMVZMXWJDUTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c21-20(22,23)14-8-13(11-24)9-15(10-14)27-7-3-5-16-18(12-27)28-19(26-16)17-4-1-2-6-25-17/h1-2,4,6,8-10H,3,5,7,12H2.
What are the key properties of 3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile?
3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 384.36 g/mol, XLogP of 4.58, 2 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-4,6,7,8-tetrahydro-[1,3]oxazolo[5,4-c]azepin-5-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66706248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).