6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C22H19F2N3O4 — CID 134810619

IUPAC6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1OC
InChIInChI=1S/C22H19F2N3O4/c1-29-18-5-3-4-15(19(18)30-2)20-25-11-16-21(26-20)31-9-8-27(22(16)28)12-13-6-7-14(23)10-17(13)24/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyCHTUTQJLGUFRGZ-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.47
Rot. Bonds5

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

6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134810619) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134810619
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1OC
InChIInChI=1S/C22H19F2N3O4/c1-29-18-5-3-4-15(19(18)30-2)20-25-11-16-21(26-20)31-9-8-27(22(16)28)12-13-6-7-14(23)10-17(13)24/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyCHTUTQJLGUFRGZ-UHFFFAOYSA-N
XLogP3.47
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807175
2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810640
6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810785
4-[(2,3-dimethoxyphenyl)methyl]-2-(6-fluoroisoquinolin-3-yl)morpholine
CID 110218665
(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-(6-fluoroisoquinolin-3-yl)morpholine
CID 92600896
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine
CID 60957867
6-[(2,4-difluorophenyl)methyl]-4-methoxy-3,5-dioxo-7,8-dihydro-2H-2,6-naphthyridine-1-carboxamide
CID 123626957
2-(3-ethyl-2-methoxyphenyl)-5-fluoropyrimidine
CID 138713669
1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one
CID 172769612
1-(2,5-difluorophenyl)-2,3-dimethoxybenzene
CID 165476912
2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 68964004
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4042026

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134810619) is 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1OC.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is CHTUTQJLGUFRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c1-29-18-5-3-4-15(19(18)30-2)20-25-11-16-21(26-20)31-9-8-27(22(16)28)12-13-6-7-14(23)10-17(13)24/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 427.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134810619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).