(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one

C21H23N3O3 — CID 25346949

IUPAC(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C21H23N3O3/c1-16-21(26)24(18-9-5-6-10-19(18)27-16)15-20(25)23-13-11-22(12-14-23)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1
InChIKeyYTKPTVXJCTUIDB-INIZCTEOSA-N
MW365.43 g/mol
LogP2.15
Rot. Bonds3

About (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one

(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 25346949) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID25346949
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C21H23N3O3/c1-16-21(26)24(18-9-5-6-10-19(18)27-16)15-20(25)23-13-11-22(12-14-23)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1
InChIKeyYTKPTVXJCTUIDB-INIZCTEOSA-N
XLogP2.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide
CID 24598510
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119578873
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
2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
CID 125153960
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-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 51264777
6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 84568525
2-methyl-N-[1-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidin-4-yl]benzamide
CID 46452089
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one (CID 25346949) is (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccccc2N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is YTKPTVXJCTUIDB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-16-21(26)24(18-9-5-6-10-19(18)27-16)15-20(25)23-13-11-22(12-14-23)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 365.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 25346949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).