(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C21H21N3O4 — CID 92880608

IUPAC(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H]3Oc4ccccc4NC3=O)CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-14(25)15-6-8-16(9-7-15)23-10-12-24(13-11-23)21(27)19-20(26)22-17-4-2-3-5-18(17)28-19/h2-9,19H,10-13H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyIHVYCPYLOKHEOW-IBGZPJMESA-N
MW379.42 g/mol
LogP1.94
Rot. Bonds3

About (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 92880608) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID92880608
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H]3Oc4ccccc4NC3=O)CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-14(25)15-6-8-16(9-7-15)23-10-12-24(13-11-23)21(27)19-20(26)22-17-4-2-3-5-18(17)28-19/h2-9,19H,10-13H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyIHVYCPYLOKHEOW-IBGZPJMESA-N
XLogP1.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 95777136
6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 53010188
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 75402421
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98299268
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 74233374
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75768195
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
(2-phenyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 21413142
1-[4-[4-(2-bromo-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 167770167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 92880608) is (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is CC(=O)c1ccc(N2CCN(C(=O)[C@H]3Oc4ccccc4NC3=O)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IHVYCPYLOKHEOW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(25)15-6-8-16(9-7-15)23-10-12-24(13-11-23)21(27)19-20(26)22-17-4-2-3-5-18(17)28-19/h2-9,19H,10-13H2,1H3,(H,22,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 379.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92880608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).