9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one

C21H20N2O4 — CID 95806899

IUPAC9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
SMILESCOc1ccc(CN2Cc3cc4ccc(OC)cc4nc3OCC2=O)cc1
InChIInChI=1S/C21H20N2O4/c1-25-17-6-3-14(4-7-17)11-23-12-16-9-15-5-8-18(26-2)10-19(15)22-21(16)27-13-20(23)24/h3-10H,11-13H2,1-2H3
InChIKeyWLKPPUKLLZZKKP-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.17
Rot. Bonds4

About 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one

9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one (PubChem CID 95806899) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one.

Molecular Properties

Compound Name9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
PubChem CID95806899
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
SMILESCOc1ccc(CN2Cc3cc4ccc(OC)cc4nc3OCC2=O)cc1
InChIInChI=1S/C21H20N2O4/c1-25-17-6-3-14(4-7-17)11-23-12-16-9-15-5-8-18(26-2)10-19(15)22-21(16)27-13-20(23)24/h3-10H,11-13H2,1-2H3
InChIKeyWLKPPUKLLZZKKP-UHFFFAOYSA-N
XLogP3.17
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The IUPAC name of 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one (CID 95806899) is 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one.
What is the SMILES notation for 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The canonical SMILES for 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one is COc1ccc(CN2Cc3cc4ccc(OC)cc4nc3OCC2=O)cc1.
What is the InChIKey of 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The InChIKey is WLKPPUKLLZZKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-17-6-3-14(4-7-17)11-23-12-16-9-15-5-8-18(26-2)10-19(15)22-21(16)27-13-20(23)24/h3-10H,11-13H2,1-2H3.
What are the key properties of 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one has a molecular weight of 364.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-[(4-methoxyphenyl)methyl]-5H-[1,4]oxazepino[7,6-b]quinolin-3-one is sourced from PubChem (CID 95806899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).