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

C20H18FN3O3S — CID 134806905

IUPAC7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1ccc(-c2ccc3c(n2)CN(Cc2csc(C)n2)C(=O)CO3)cc1F
InChIInChI=1S/C20H18FN3O3S/c1-12-22-14(11-28-12)8-24-9-17-19(27-10-20(24)25)6-4-16(23-17)13-3-5-18(26-2)15(21)7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyCYPPQBHSIOPIKY-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.58
Rot. Bonds4

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

7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134806905) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134806905
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1ccc(-c2ccc3c(n2)CN(Cc2csc(C)n2)C(=O)CO3)cc1F
InChIInChI=1S/C20H18FN3O3S/c1-12-22-14(11-28-12)8-24-9-17-19(27-10-20(24)25)6-4-16(23-17)13-3-5-18(26-2)15(21)7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyCYPPQBHSIOPIKY-UHFFFAOYSA-N
XLogP3.58
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134806905) is 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is COc1ccc(-c2ccc3c(n2)CN(Cc2csc(C)n2)C(=O)CO3)cc1F.
What is the InChIKey of 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is CYPPQBHSIOPIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-12-22-14(11-28-12)8-24-9-17-19(27-10-20(24)25)6-4-16(23-17)13-3-5-18(26-2)15(21)7-13/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 399.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134806905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).