2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride

C18H22ClN5O3 — CID 120879583

IUPAC2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2c(cccc2C(=O)N2CCNCC2c2nccn2C)NC1=O.Cl
InChIInChI=1S/C18H21N5O3.ClH/c1-11-17(24)21-13-5-3-4-12(15(13)26-11)18(25)23-9-6-19-10-14(23)16-20-7-8-22(16)2;/h3-5,7-8,11,14,19H,6,9-10H2,1-2H3,(H,21,24);1H
InChIKeyHNQNKIUBPOREKE-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.35
Rot. Bonds2

About 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride

2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120879583) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120879583
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2c(cccc2C(=O)N2CCNCC2c2nccn2C)NC1=O.Cl
InChIInChI=1S/C18H21N5O3.ClH/c1-11-17(24)21-13-5-3-4-12(15(13)26-11)18(25)23-9-6-19-10-14(23)16-20-7-8-22(16)2;/h3-5,7-8,11,14,19H,6,9-10H2,1-2H3,(H,21,24);1H
InChIKeyHNQNKIUBPOREKE-UHFFFAOYSA-N
XLogP1.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120877555
1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120878288
8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 120738417
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120879273
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 120878125
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120878927
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 120879634
(2-chloro-4,5-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120878629
(2-fluoro-4-methylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120879020
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912
1-[5-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]thiophen-2-yl]ethanone;hydrochloride
CID 120880591
(5-methylfuran-2-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120878370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 120879583) is 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride is CC1Oc2c(cccc2C(=O)N2CCNCC2c2nccn2C)NC1=O.Cl.
What is the InChIKey of 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is HNQNKIUBPOREKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.ClH/c1-11-17(24)21-13-5-3-4-12(15(13)26-11)18(25)23-9-6-19-10-14(23)16-20-7-8-22(16)2;/h3-5,7-8,11,14,19H,6,9-10H2,1-2H3,(H,21,24);1H.
What are the key properties of 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 391.86 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120879583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).