2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C21H16F3N3O3 — CID 134806249

IUPAC2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccccc1-c1ncc2c(n1)OCCN(c1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C21H16F3N3O3/c1-29-17-8-3-2-7-15(17)18-25-12-16-19(26-18)30-10-9-27(20(16)28)14-6-4-5-13(11-14)21(22,23)24/h2-8,11-12H,9-10H2,1H3
InChIKeyNBCNPTHSUHOADF-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.21
Rot. Bonds3

About 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134806249) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134806249
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccccc1-c1ncc2c(n1)OCCN(c1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C21H16F3N3O3/c1-29-17-8-3-2-7-15(17)18-25-12-16-19(26-18)30-10-9-27(20(16)28)14-6-4-5-13(11-14)21(22,23)24/h2-8,11-12H,9-10H2,1H3
InChIKeyNBCNPTHSUHOADF-UHFFFAOYSA-N
XLogP4.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134806249) is 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1ccccc1-c1ncc2c(n1)OCCN(c1cccc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is NBCNPTHSUHOADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-29-17-8-3-2-7-15(17)18-25-12-16-19(26-18)30-10-9-27(20(16)28)14-6-4-5-13(11-14)21(22,23)24/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 415.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134806249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).