3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C21H19ClF3N3O2 — CID 131636279

IUPAC3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(OC(F)(F)F)c3)n3c2CCOCC3)cc(C)n1
InChIInChI=1S/C21H19ClF3N3O2/c1-12-9-15(10-13(2)26-12)19-17-5-7-29-8-6-28(17)20(27-19)14-3-4-16(22)18(11-14)30-21(23,24)25/h3-4,9-11H,5-8H2,1-2H3
InChIKeyUDTHRJKOOCPAOZ-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.35
Rot. Bonds3

About 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636279) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636279
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(OC(F)(F)F)c3)n3c2CCOCC3)cc(C)n1
InChIInChI=1S/C21H19ClF3N3O2/c1-12-9-15(10-13(2)26-12)19-17-5-7-29-8-6-28(17)20(27-19)14-3-4-16(22)18(11-14)30-21(23,24)25/h3-4,9-11H,5-8H2,1-2H3
InChIKeyUDTHRJKOOCPAOZ-UHFFFAOYSA-N
XLogP5.35
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636279) is 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(Cl)c(OC(F)(F)F)c3)n3c2CCOCC3)cc(C)n1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is UDTHRJKOOCPAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-12-9-15(10-13(2)26-12)19-17-5-7-29-8-6-28(17)20(27-19)14-3-4-16(22)18(11-14)30-21(23,24)25/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 437.85 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).