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

C22H18F3N3O3 — CID 134808961

IUPAC6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CCOc3nc(-c4cccc(C(F)(F)F)c4)ncc3C2=O)cc1
InChIInChI=1S/C22H18F3N3O3/c1-30-17-7-5-14(6-8-17)13-28-9-10-31-20-18(21(28)29)12-26-19(27-20)15-3-2-4-16(11-15)22(23,24)25/h2-8,11-12H,9-10,13H2,1H3
InChIKeyYUTNCUZQRXBFPF-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.21
Rot. Bonds4

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

6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134808961) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134808961
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CCOc3nc(-c4cccc(C(F)(F)F)c4)ncc3C2=O)cc1
InChIInChI=1S/C22H18F3N3O3/c1-30-17-7-5-14(6-8-17)13-28-9-10-31-20-18(21(28)29)12-26-19(27-20)15-3-2-4-16(11-15)22(23,24)25/h2-8,11-12H,9-10,13H2,1H3
InChIKeyYUTNCUZQRXBFPF-UHFFFAOYSA-N
XLogP4.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134808961) is 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1ccc(CN2CCOc3nc(-c4cccc(C(F)(F)F)c4)ncc3C2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is YUTNCUZQRXBFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-30-17-7-5-14(6-8-17)13-28-9-10-31-20-18(21(28)29)12-26-19(27-20)15-3-2-4-16(11-15)22(23,24)25/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 429.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134808961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).