7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C22H18F2N2O3 — CID 134806896

IUPAC7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1cccc(CN2Cc3nc(-c4cc(F)cc(F)c4)ccc3OCC2=O)c1
InChIInChI=1S/C22H18F2N2O3/c1-28-18-4-2-3-14(7-18)11-26-12-20-21(29-13-22(26)27)6-5-19(25-20)15-8-16(23)10-17(24)9-15/h2-10H,11-13H2,1H3
InChIKeyBXDYKSFFMZQDER-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.96
Rot. Bonds4

About 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134806896) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134806896
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Name7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1cccc(CN2Cc3nc(-c4cc(F)cc(F)c4)ccc3OCC2=O)c1
InChIInChI=1S/C22H18F2N2O3/c1-28-18-4-2-3-14(7-18)11-26-12-20-21(29-13-22(26)27)6-5-19(25-20)15-8-16(23)10-17(24)9-15/h2-10H,11-13H2,1H3
InChIKeyBXDYKSFFMZQDER-UHFFFAOYSA-N
XLogP3.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134806896) is 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is COc1cccc(CN2Cc3nc(-c4cc(F)cc(F)c4)ccc3OCC2=O)c1.
What is the InChIKey of 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is BXDYKSFFMZQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-28-18-4-2-3-14(7-18)11-26-12-20-21(29-13-22(26)27)6-5-19(25-20)15-8-16(23)10-17(24)9-15/h2-10H,11-13H2,1H3.
What are the key properties of 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 396.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-4-[(3-methoxyphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134806896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).