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

C22H20FN3O3 — CID 134806879

IUPAC4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1ccc(Nc2ccc3c(n2)CN(Cc2ccccc2F)C(=O)CO3)cc1
InChIInChI=1S/C22H20FN3O3/c1-28-17-8-6-16(7-9-17)24-21-11-10-20-19(25-21)13-26(22(27)14-29-20)12-15-4-2-3-5-18(15)23/h2-11H,12-14H2,1H3,(H,24,25)
InChIKeyUSNSWTGACASGPL-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.89
Rot. Bonds5

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

4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134806879) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134806879
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1ccc(Nc2ccc3c(n2)CN(Cc2ccccc2F)C(=O)CO3)cc1
InChIInChI=1S/C22H20FN3O3/c1-28-17-8-6-16(7-9-17)24-21-11-10-20-19(25-21)13-26(22(27)14-29-20)12-15-4-2-3-5-18(15)23/h2-11H,12-14H2,1H3,(H,24,25)
InChIKeyUSNSWTGACASGPL-UHFFFAOYSA-N
XLogP3.89
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134806879) is 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is COc1ccc(Nc2ccc3c(n2)CN(Cc2ccccc2F)C(=O)CO3)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is USNSWTGACASGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-28-17-8-6-16(7-9-17)24-21-11-10-20-19(25-21)13-26(22(27)14-29-20)12-15-4-2-3-5-18(15)23/h2-11H,12-14H2,1H3,(H,24,25).
What are the key properties of 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 393.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-7-(4-methoxyanilino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134806879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).