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

C17H21ClN2O3 — CID 23410599

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C17H21ClN2O3/c1-12-17(22)20(14-10-13(18)6-7-15(14)23-12)11-16(21)19-8-4-2-3-5-9-19/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyMBQZWEISRCALRW-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.86
Rot. Bonds2

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

4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one (PubChem CID 23410599) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
PubChem CID23410599
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C17H21ClN2O3/c1-12-17(22)20(14-10-13(18)6-7-15(14)23-12)11-16(21)19-8-4-2-3-5-9-19/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyMBQZWEISRCALRW-UHFFFAOYSA-N
XLogP2.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
6-chloro-2-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 3526127
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 35430359
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
CID 84568566
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-fluorophenyl)acetamide
CID 23409151

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one (CID 23410599) is 4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(Cl)cc2N(CC(=O)N2CCCCCC2)C1=O.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is MBQZWEISRCALRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-12-17(22)20(14-10-13(18)6-7-15(14)23-12)11-16(21)19-8-4-2-3-5-9-19/h6-7,10,12H,2-5,8-9,11H2,1H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one?
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 336.82 g/mol, XLogP of 2.86, 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-chloro-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23410599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).