9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one

C22H22N2O4 — CID 16668724

IUPAC9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
SMILESCOc1ccc(CN2Cc3cc4ccc(OC)cc4nc3OC(C)C2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-14-22(25)24(12-15-4-7-18(26-2)8-5-15)13-17-10-16-6-9-19(27-3)11-20(16)23-21(17)28-14/h4-11,14H,12-13H2,1-3H3
InChIKeyGXAMUBZVFUBXBA-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.56
Rot. Bonds4

About 9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one

9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one (PubChem CID 16668724) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one.

Molecular Properties

Compound Name9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
PubChem CID16668724
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
SMILESCOc1ccc(CN2Cc3cc4ccc(OC)cc4nc3OC(C)C2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-14-22(25)24(12-15-4-7-18(26-2)8-5-15)13-17-10-16-6-9-19(27-3)11-20(16)23-21(17)28-14/h4-11,14H,12-13H2,1-3H3
InChIKeyGXAMUBZVFUBXBA-UHFFFAOYSA-N
XLogP3.56
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.56
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]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The IUPAC name of 9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one (CID 16668724) is 9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one.
What is the SMILES notation for 9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The canonical SMILES for 9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one is COc1ccc(CN2Cc3cc4ccc(OC)cc4nc3OC(C)C2=O)cc1.
What is the InChIKey of 9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The InChIKey is GXAMUBZVFUBXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-22(25)24(12-15-4-7-18(26-2)8-5-15)13-17-10-16-6-9-19(27-3)11-20(16)23-21(17)28-14/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
9-methoxy-4-[(4-methoxyphenyl)methyl]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one has a molecular weight of 378.43 g/mol, XLogP of 3.56, 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]-2-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one is sourced from PubChem (CID 16668724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).