3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one

C25H32N4O3 — CID 18327929

IUPAC3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOCC1=COc2ccc(C)cc2C(=O)N1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H32N4O3/c1-20-8-9-23-22(17-20)25(30)29(21(18-31-2)19-32-23)12-6-5-11-27-13-15-28(16-14-27)24-7-3-4-10-26-24/h3-4,7-10,17,19H,5-6,11-16,18H2,1-2H3
InChIKeyVWAHRJSJMCWSDG-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.31
Rot. Bonds8

About 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one

3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18327929) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18327929
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOCC1=COc2ccc(C)cc2C(=O)N1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H32N4O3/c1-20-8-9-23-22(17-20)25(30)29(21(18-31-2)19-32-23)12-6-5-11-27-13-15-28(16-14-27)24-7-3-4-10-26-24/h3-4,7-10,17,19H,5-6,11-16,18H2,1-2H3
InChIKeyVWAHRJSJMCWSDG-UHFFFAOYSA-N
XLogP3.31
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327957
3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
CID 18327958
3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328008
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916
3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328024
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327976
N-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 62569653
5,5-dimethyl-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidine-2,4-dione
CID 86293219
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578621

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18327929) is 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is COCC1=COc2ccc(C)cc2C(=O)N1CCCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is VWAHRJSJMCWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-20-8-9-23-22(17-20)25(30)29(21(18-31-2)19-32-23)12-6-5-11-27-13-15-28(16-14-27)24-7-3-4-10-26-24/h3-4,7-10,17,19H,5-6,11-16,18H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 436.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18327929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).