8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C17H22N4O3 — CID 120996295

IUPAC8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2CCC(N3CCNCC3)C2)N1
InChIInChI=1S/C17H22N4O3/c22-15-11-24-16-13(2-1-3-14(16)19-15)17(23)21-7-4-12(10-21)20-8-5-18-6-9-20/h1-3,12,18H,4-11H2,(H,19,22)
InChIKeyNUWAGTLVMWTANG-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.14
Rot. Bonds2

About 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 120996295) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID120996295
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2CCC(N3CCNCC3)C2)N1
InChIInChI=1S/C17H22N4O3/c22-15-11-24-16-13(2-1-3-14(16)19-15)17(23)21-7-4-12(10-21)20-8-5-18-6-9-20/h1-3,12,18H,4-11H2,(H,19,22)
InChIKeyNUWAGTLVMWTANG-UHFFFAOYSA-N
XLogP0.14
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 154859381
2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997730
8-[3-(methylamino)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119490561
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 120997883
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120805444
N-methyl-N-[2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 120995494
8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 167960747
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646
4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
CID 69414379
8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95339438

Frequently Asked Questions

What is the IUPAC name of 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 120996295) is 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2C(=O)N2CCC(N3CCNCC3)C2)N1.
What is the InChIKey of 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is NUWAGTLVMWTANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c22-15-11-24-16-13(2-1-3-14(16)19-15)17(23)21-7-4-12(10-21)20-8-5-18-6-9-20/h1-3,12,18H,4-11H2,(H,19,22).
What are the key properties of 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 330.39 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 120996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).