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

C23H21FN2O4 — CID 134806923

IUPAC7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1ccc(-c2ccc3c(n2)CN(Cc2ccccc2F)C(=O)CO3)cc1OC
InChIInChI=1S/C23H21FN2O4/c1-28-21-9-7-15(11-22(21)29-2)18-8-10-20-19(25-18)13-26(23(27)14-30-20)12-16-5-3-4-6-17(16)24/h3-11H,12-14H2,1-2H3
InChIKeyOWCUZOQEZVWFHJ-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.83
Rot. Bonds5

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

7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134806923) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134806923
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1ccc(-c2ccc3c(n2)CN(Cc2ccccc2F)C(=O)CO3)cc1OC
InChIInChI=1S/C23H21FN2O4/c1-28-21-9-7-15(11-22(21)29-2)18-8-10-20-19(25-18)13-26(23(27)14-30-20)12-16-5-3-4-6-17(16)24/h3-11H,12-14H2,1-2H3
InChIKeyOWCUZOQEZVWFHJ-UHFFFAOYSA-N
XLogP3.83
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134806923) is 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is COc1ccc(-c2ccc3c(n2)CN(Cc2ccccc2F)C(=O)CO3)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is OWCUZOQEZVWFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-28-21-9-7-15(11-22(21)29-2)18-8-10-20-19(25-18)13-26(23(27)14-30-20)12-16-5-3-4-6-17(16)24/h3-11H,12-14H2,1-2H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 408.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134806923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).