(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one

C16H20N2O3 — CID 1455485

IUPAC(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C16H20N2O3/c1-12-16(20)18(13-7-3-4-8-14(13)21-12)11-15(19)17-9-5-2-6-10-17/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyDOTACJWMIJDNFL-LBPRGKRZSA-N
MW288.35 g/mol
LogP1.81
Rot. Bonds2

About (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one

(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 1455485) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
PubChem CID1455485
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C16H20N2O3/c1-12-16(20)18(13-7-3-4-8-14(13)21-12)11-15(19)17-9-5-2-6-10-17/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyDOTACJWMIJDNFL-LBPRGKRZSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
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
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119578873
N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide
CID 24598510
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 120656733
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656732
2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
CID 125153960
2-methyl-N-[1-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidin-4-yl]benzamide
CID 46452089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one (CID 1455485) is (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccccc2N(CC(=O)N2CCCCC2)C1=O.
What is the InChIKey of (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is DOTACJWMIJDNFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-16(20)18(13-7-3-4-8-14(13)21-12)11-15(19)17-9-5-2-6-10-17/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one?
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 288.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 1455485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).