7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine

C12H16N2 — CID 123690321

IUPAC7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine
SMILESCC1=NC=CCC(C2=CCNCC2)=C1
InChIInChI=1S/C12H16N2/c1-10-9-12(3-2-6-14-10)11-4-7-13-8-5-11/h2,4,6,9,13H,3,5,7-8H2,1H3
InChIKeyMAFMEOZGXSBXAH-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.21
Rot. Bonds1

About 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine

7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine (PubChem CID 123690321) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine.

Molecular Properties

Compound Name7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine
PubChem CID123690321
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine
SMILESCC1=NC=CCC(C2=CCNCC2)=C1
InChIInChI=1S/C12H16N2/c1-10-9-12(3-2-6-14-10)11-4-7-13-8-5-11/h2,4,6,9,13H,3,5,7-8H2,1H3
InChIKeyMAFMEOZGXSBXAH-UHFFFAOYSA-N
XLogP2.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 169205430
(4Z)-4-[2-(difluoromethyl)prop-2-enylidene]-2-ethyl-N-propan-2-yl-3H-pyridin-3-amine
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Spiro[1-benzazepine-4,2'-piperidine]
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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine?
The IUPAC name of 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine (CID 123690321) is 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine.
What is the SMILES notation for 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine?
The canonical SMILES for 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine is CC1=NC=CCC(C2=CCNCC2)=C1.
What is the InChIKey of 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine?
The InChIKey is MAFMEOZGXSBXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-10-9-12(3-2-6-14-10)11-4-7-13-8-5-11/h2,4,6,9,13H,3,5,7-8H2,1H3.
What are the key properties of 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine?
7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine has a molecular weight of 188.27 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine is sourced from PubChem (CID 123690321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).