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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Related Compounds

3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327929
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
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916
5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
CID 19023463
(1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 102097010
3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328024
3-(2,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578790
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327976

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).