3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one

C25H31N3O2 — CID 18328024

IUPAC3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCC1=COc2cc(C)ccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H31N3O2/c1-20-10-11-23-24(18-20)30-19-21(2)28(25(23)29)13-7-6-12-26-14-16-27(17-15-26)22-8-4-3-5-9-22/h3-5,8-11,18-19H,6-7,12-17H2,1-2H3
InChIKeyPLHKOIPMIRKNPM-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.29
Rot. Bonds6

About 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one

3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18328024) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18328024
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCC1=COc2cc(C)ccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H31N3O2/c1-20-10-11-23-24(18-20)30-19-21(2)28(25(23)29)13-7-6-12-26-14-16-27(17-15-26)22-8-4-3-5-9-22/h3-5,8-11,18-19H,6-7,12-17H2,1-2H3
InChIKeyPLHKOIPMIRKNPM-UHFFFAOYSA-N
XLogP4.29
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
CID 18327958
6-methyl-4-(4-phenylpiperazin-1-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10098747
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959
3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327929
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
5,5-dimethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-oxazolidine-2,4-dione
CID 86293406
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578980
3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327957
3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328034
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18328024) is 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is CC1=COc2cc(C)ccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is PLHKOIPMIRKNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-20-10-11-23-24(18-20)30-19-21(2)28(25(23)29)13-7-6-12-26-14-16-27(17-15-26)22-8-4-3-5-9-22/h3-5,8-11,18-19H,6-7,12-17H2,1-2H3.
What are the key properties of 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 405.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18328024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).