4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one

C21H20N2O3 — CID 16669230

IUPAC4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
SMILESCOc1ccccc1CN1Cc2cc3cc(C)ccc3nc2OCC1=O
InChIInChI=1S/C21H20N2O3/c1-14-7-8-18-16(9-14)10-17-12-23(20(24)13-26-21(17)22-18)11-15-5-3-4-6-19(15)25-2/h3-10H,11-13H2,1-2H3
InChIKeyIUWVSYGAKVQRJH-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.47
Rot. Bonds3

About 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one

4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one (PubChem CID 16669230) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
PubChem CID16669230
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one
SMILESCOc1ccccc1CN1Cc2cc3cc(C)ccc3nc2OCC1=O
InChIInChI=1S/C21H20N2O3/c1-14-7-8-18-16(9-14)10-17-12-23(20(24)13-26-21(17)22-18)11-15-5-3-4-6-19(15)25-2/h3-10H,11-13H2,1-2H3
InChIKeyIUWVSYGAKVQRJH-UHFFFAOYSA-N
XLogP3.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The IUPAC name of 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one (CID 16669230) is 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one is COc1ccccc1CN1Cc2cc3cc(C)ccc3nc2OCC1=O.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
The InChIKey is IUWVSYGAKVQRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-7-8-18-16(9-14)10-17-12-23(20(24)13-26-21(17)22-18)11-15-5-3-4-6-19(15)25-2/h3-10H,11-13H2,1-2H3.
What are the key properties of 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one?
4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one has a molecular weight of 348.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl]-8-methyl-5H-[1,4]oxazepino[7,6-b]quinolin-3-one is sourced from PubChem (CID 16669230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).