4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one

C18H25N3O3 — CID 86926548

IUPAC4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCC(C)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C18H25N3O3/c1-14(2)19-9-11-20(12-10-19)17(22)7-8-21-15-5-3-4-6-16(15)24-13-18(21)23/h3-6,14H,7-13H2,1-2H3
InChIKeyRGMIWCSIGQDHDW-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.35
Rot. Bonds4

About 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one

4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one (PubChem CID 86926548) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
PubChem CID86926548
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCC(C)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C18H25N3O3/c1-14(2)19-9-11-20(12-10-19)17(22)7-8-21-15-5-3-4-6-16(15)24-13-18(21)23/h3-6,14H,7-13H2,1-2H3
InChIKeyRGMIWCSIGQDHDW-UHFFFAOYSA-N
XLogP1.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
CID 46605113
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 35367982
N-cyclohexyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxamide
CID 55575029
4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 134045157
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120816015
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 51205452

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one (CID 86926548) is 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one is CC(C)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one?
The InChIKey is RGMIWCSIGQDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14(2)19-9-11-20(12-10-19)17(22)7-8-21-15-5-3-4-6-16(15)24-13-18(21)23/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one?
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one has a molecular weight of 331.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 86926548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).