9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine

C19H23N3O — CID 13469339

IUPAC9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
SMILESCc1ccc2c(c1)C(N1CCN(C)CC1)c1cccnc1CO2
InChIInChI=1S/C19H23N3O/c1-14-5-6-18-16(12-14)19(22-10-8-21(2)9-11-22)15-4-3-7-20-17(15)13-23-18/h3-7,12,19H,8-11,13H2,1-2H3
InChIKeyUANQFCITJJDIMM-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.62
Rot. Bonds1

About 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine

9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine (PubChem CID 13469339) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
PubChem CID13469339
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
SMILESCc1ccc2c(c1)C(N1CCN(C)CC1)c1cccnc1CO2
InChIInChI=1S/C19H23N3O/c1-14-5-6-18-16(12-14)19(22-10-8-21(2)9-11-22)15-4-3-7-20-17(15)13-23-18/h3-7,12,19H,8-11,13H2,1-2H3
InChIKeyUANQFCITJJDIMM-UHFFFAOYSA-N
XLogP2.62
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aqw-051
CID 50914822
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-(2-pyridin-4-yl-ethyl)-pyridine
CID 10469925
3-(4-Methoxy-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480238
5-(3-Pyridyl)-3-(1-methyl-2-(s)-pyrrolidinylmethoxy)pyridine
CID 15480241
US10155760, Example 45
CID 118419778
US10155760, Example 15
CID 118420229
US10155760, Example 49
CID 118420369
US10155760, Example 50
CID 118429668
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
CID 3126290
1-[4-(2,4-Dipentylphenoxy)butyl]-3-methylpyridin-1-ium chloride
CID 16192713
1-{4-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-butyl}-2,3-dimethyl-pyridinium
CID 16681765

Frequently Asked Questions

What is the IUPAC name of 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine (CID 13469339) is 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine is Cc1ccc2c(c1)C(N1CCN(C)CC1)c1cccnc1CO2.
What is the InChIKey of 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is UANQFCITJJDIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-14-5-6-18-16(12-14)19(22-10-8-21(2)9-11-22)15-4-3-7-20-17(15)13-23-18/h3-7,12,19H,8-11,13H2,1-2H3.
What are the key properties of 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 309.41 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 13469339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).