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

C21H15F4N3O3 — CID 134806221

IUPAC2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(F)cc1-c1ncc2c(n1)OCCN(c1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C21H15F4N3O3/c1-30-17-6-5-13(22)10-15(17)18-26-11-16-19(27-18)31-8-7-28(20(16)29)14-4-2-3-12(9-14)21(23,24)25/h2-6,9-11H,7-8H2,1H3
InChIKeyCNGOGJZMQQMQPX-UHFFFAOYSA-N
MW433.36 g/mol
LogP4.35
Rot. Bonds3

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

2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134806221) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134806221
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(F)cc1-c1ncc2c(n1)OCCN(c1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C21H15F4N3O3/c1-30-17-6-5-13(22)10-15(17)18-26-11-16-19(27-18)31-8-7-28(20(16)29)14-4-2-3-12(9-14)21(23,24)25/h2-6,9-11H,7-8H2,1H3
InChIKeyCNGOGJZMQQMQPX-UHFFFAOYSA-N
XLogP4.35
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134806221) is 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1ccc(F)cc1-c1ncc2c(n1)OCCN(c1cccc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is CNGOGJZMQQMQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c1-30-17-6-5-13(22)10-15(17)18-26-11-16-19(27-18)31-8-7-28(20(16)29)14-4-2-3-12(9-14)21(23,24)25/h2-6,9-11H,7-8H2,1H3.
What are the key properties of 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 433.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134806221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).