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

C20H18F3N3O2 — CID 131636275

IUPAC1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n3c2CCOCC3)ccn1
InChIInChI=1S/C20H18F3N3O2/c1-13-12-15(6-8-24-13)18-17-7-10-27-11-9-26(17)19(25-18)14-2-4-16(5-3-14)28-20(21,22)23/h2-6,8,12H,7,9-11H2,1H3
InChIKeyLIJKZPHSQPFWBX-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.39
Rot. Bonds3

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

1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636275) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636275
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n3c2CCOCC3)ccn1
InChIInChI=1S/C20H18F3N3O2/c1-13-12-15(6-8-24-13)18-17-7-10-27-11-9-26(17)19(25-18)14-2-4-16(5-3-14)28-20(21,22)23/h2-6,8,12H,7,9-11H2,1H3
InChIKeyLIJKZPHSQPFWBX-UHFFFAOYSA-N
XLogP4.39
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636275) is 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n3c2CCOCC3)ccn1.
What is the InChIKey of 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is LIJKZPHSQPFWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-13-12-15(6-8-24-13)18-17-7-10-27-11-9-26(17)19(25-18)14-2-4-16(5-3-14)28-20(21,22)23/h2-6,8,12H,7,9-11H2,1H3.
What are the key properties of 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 389.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).