4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one

C17H22N2O3 — CID 653942

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)CO2
InChIInChI=1S/C17H22N2O3/c1-13-6-7-15-14(10-13)19(17(21)12-22-15)11-16(20)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyPZZUWPOZGLECBM-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.12
Rot. Bonds2

About 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one

4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 653942) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
PubChem CID653942
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)CO2
InChIInChI=1S/C17H22N2O3/c1-13-6-7-15-14(10-13)19(17(21)12-22-15)11-16(20)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyPZZUWPOZGLECBM-UHFFFAOYSA-N
XLogP2.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one (CID 653942) is 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)CO2.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is PZZUWPOZGLECBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13-6-7-15-14(10-13)19(17(21)12-22-15)11-16(20)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 302.37 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 653942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).