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

C24H31N5O3 — CID 18327957

IUPAC3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOCC1=COc2ccc(C)cc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H31N5O3/c1-19-6-7-22-21(16-19)23(30)29(20(17-31-2)18-32-22)11-4-3-10-27-12-14-28(15-13-27)24-25-8-5-9-26-24/h5-9,16,18H,3-4,10-15,17H2,1-2H3
InChIKeyXQCPTYDYUJLLNF-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.71
Rot. Bonds8

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

3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18327957) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18327957
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOCC1=COc2ccc(C)cc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H31N5O3/c1-19-6-7-22-21(16-19)23(30)29(20(17-31-2)18-32-22)11-4-3-10-27-12-14-28(15-13-27)24-25-8-5-9-26-24/h5-9,16,18H,3-4,10-15,17H2,1-2H3
InChIKeyXQCPTYDYUJLLNF-UHFFFAOYSA-N
XLogP2.71
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18327957) is 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is COCC1=COc2ccc(C)cc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is XQCPTYDYUJLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-19-6-7-22-21(16-19)23(30)29(20(17-31-2)18-32-22)11-4-3-10-27-12-14-28(15-13-27)24-25-8-5-9-26-24/h5-9,16,18H,3-4,10-15,17H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 437.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18327957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).