5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C25H32N3O3+ — CID 9183703

IUPAC5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(C)c1ccc(C[NH+]2CCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-19(2)21-9-7-20(8-10-21)17-26-12-14-27(15-13-26)25(30)18-28-22-5-3-4-6-23(22)31-16-11-24(28)29/h3-10,19H,11-18H2,1-2H3/p+1
InChIKeyVDDBVNARPOLBCX-UHFFFAOYSA-O
MW422.55 g/mol
LogP1.85
Rot. Bonds5

About 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 9183703) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID9183703
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(C)c1ccc(C[NH+]2CCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-19(2)21-9-7-20(8-10-21)17-26-12-14-27(15-13-26)25(30)18-28-22-5-3-4-6-23(22)31-16-11-24(28)29/h3-10,19H,11-18H2,1-2H3/p+1
InChIKeyVDDBVNARPOLBCX-UHFFFAOYSA-O
XLogP1.85
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9204510
5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 24548053
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9162371
4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 3660973
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9225564
5-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 25495064
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630894

Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 9183703) is 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is CC(C)c1ccc(C[NH+]2CCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)cc1.
What is the InChIKey of 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is VDDBVNARPOLBCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31N3O3/c1-19(2)21-9-7-20(8-10-21)17-26-12-14-27(15-13-26)25(30)18-28-22-5-3-4-6-23(22)31-16-11-24(28)29/h3-10,19H,11-18H2,1-2H3/p+1.
What are the key properties of 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 422.55 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 9183703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).