8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C21H25N3O4 — CID 167960747

IUPAC8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2CCN(C(=O)C3CC3)CC2C2CCC2)N1
InChIInChI=1S/C21H25N3O4/c25-18-12-28-19-15(5-2-6-16(19)22-18)21(27)24-10-9-23(20(26)14-7-8-14)11-17(24)13-3-1-4-13/h2,5-6,13-14,17H,1,3-4,7-12H2,(H,22,25)
InChIKeySFDIMNGFXZUIBM-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.88
Rot. Bonds3

About 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 167960747) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID167960747
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2CCN(C(=O)C3CC3)CC2C2CCC2)N1
InChIInChI=1S/C21H25N3O4/c25-18-12-28-19-15(5-2-6-16(19)22-18)21(27)24-10-9-23(20(26)14-7-8-14)11-17(24)13-3-1-4-13/h2,5-6,13-14,17H,1,3-4,7-12H2,(H,22,25)
InChIKeySFDIMNGFXZUIBM-UHFFFAOYSA-N
XLogP1.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 154859381
8-[3-(methylamino)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119490561
8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95339438
8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 120996295
8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95605838
8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one
CID 155947958
8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120805444
3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701488
8-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664099
N-(3-oxo-4H-1,4-benzoxazin-8-yl)oxane-2-carboxamide
CID 126797223
6-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 110801707
4-(3-oxo-4H-1,4-benzoxazin-8-yl)-N-phenylpiperazine-1-carboxamide
CID 110664161

Frequently Asked Questions

What is the IUPAC name of 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 167960747) is 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2C(=O)N2CCN(C(=O)C3CC3)CC2C2CCC2)N1.
What is the InChIKey of 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SFDIMNGFXZUIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-18-12-28-19-15(5-2-6-16(19)22-18)21(27)24-10-9-23(20(26)14-7-8-14)11-17(24)13-3-1-4-13/h2,5-6,13-14,17H,1,3-4,7-12H2,(H,22,25).
What are the key properties of 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 383.45 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167960747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).