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

C21H16F3N3O3 — CID 134807438

IUPAC2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(-c2ncc3c(n2)OCCN(c2cccc(C(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C21H16F3N3O3/c1-29-16-7-2-4-13(10-16)18-25-12-17-19(26-18)30-9-8-27(20(17)28)15-6-3-5-14(11-15)21(22,23)24/h2-7,10-12H,8-9H2,1H3
InChIKeyWDQWTQWXRRXTFN-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.21
Rot. Bonds3

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

2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134807438) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134807438
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(-c2ncc3c(n2)OCCN(c2cccc(C(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C21H16F3N3O3/c1-29-16-7-2-4-13(10-16)18-25-12-17-19(26-18)30-9-8-27(20(17)28)15-6-3-5-14(11-15)21(22,23)24/h2-7,10-12H,8-9H2,1H3
InChIKeyWDQWTQWXRRXTFN-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

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

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Related Compounds

4-[(3-Methoxybenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561019
3-[5-Oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide
CID 134808290
US10590140, Example 188
CID 132088918
US10174049, Example 6
CID 74763214
6-[(2,4-Difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807175
2-Phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807702
2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one
CID 118716134
6-[(2,4-Difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134805183
2-(3-Fluoro-5-methoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134805576
6-[(2,4-Difluorophenyl)methyl]-2-(3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806217
2-(5-Fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806221
2-(2-Methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806249

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134807438) is 2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1cccc(-c2ncc3c(n2)OCCN(c2cccc(C(F)(F)F)c2)C3=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is WDQWTQWXRRXTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-29-16-7-2-4-13(10-16)18-25-12-17-19(26-18)30-9-8-27(20(17)28)15-6-3-5-14(11-15)21(22,23)24/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
2-(3-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-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134807438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).