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

C18H24N2O3 — CID 23410601

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)C(C)O2
InChIInChI=1S/C18H24N2O3/c1-13-7-8-16-15(11-13)20(18(22)14(2)23-16)12-17(21)19-9-5-3-4-6-10-19/h7-8,11,14H,3-6,9-10,12H2,1-2H3
InChIKeyALFOSHMRJGCQNX-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.51
Rot. Bonds2

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

4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one (PubChem CID 23410601) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
PubChem CID23410601
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)C(C)O2
InChIInChI=1S/C18H24N2O3/c1-13-7-8-16-15(11-13)20(18(22)14(2)23-16)12-17(21)19-9-5-3-4-6-10-19/h7-8,11,14H,3-6,9-10,12H2,1-2H3
InChIKeyALFOSHMRJGCQNX-UHFFFAOYSA-N
XLogP2.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.51
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]-2,6-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one (CID 23410601) is 4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)C(C)O2.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is ALFOSHMRJGCQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13-7-8-16-15(11-13)20(18(22)14(2)23-16)12-17(21)19-9-5-3-4-6-10-19/h7-8,11,14H,3-6,9-10,12H2,1-2H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
4-[2-(azepan-1-yl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 316.40 g/mol, XLogP of 2.51, 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]-2,6-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23410601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).