4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane

C12H20N2 — CID 139423570

IUPAC4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane
SMILESCC1=CC[C@H](C2CCCNCC2)C=N1
InChIInChI=1S/C12H20N2/c1-10-4-5-12(9-14-10)11-3-2-7-13-8-6-11/h4,9,11-13H,2-3,5-8H2,1H3/t11?,12-/m0/s1
InChIKeyBZQYFZUILWQUOU-KIYNQFGBSA-N
MW192.31 g/mol
LogP2.37
Rot. Bonds1

About 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane

4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane (PubChem CID 139423570) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane.

Molecular Properties

Compound Name4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane
PubChem CID139423570
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane
SMILESCC1=CC[C@H](C2CCCNCC2)C=N1
InChIInChI=1S/C12H20N2/c1-10-4-5-12(9-14-10)11-3-2-7-13-8-6-11/h4,9,11-13H,2-3,5-8H2,1H3/t11?,12-/m0/s1
InChIKeyBZQYFZUILWQUOU-KIYNQFGBSA-N
XLogP2.37
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane?
The IUPAC name of 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane (CID 139423570) is 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane.
What is the SMILES notation for 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane?
The canonical SMILES for 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane is CC1=CC[C@H](C2CCCNCC2)C=N1.
What is the InChIKey of 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane?
The InChIKey is BZQYFZUILWQUOU-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H20N2/c1-10-4-5-12(9-14-10)11-3-2-7-13-8-6-11/h4,9,11-13H,2-3,5-8H2,1H3/t11?,12-/m0/s1.
What are the key properties of 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane?
4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane has a molecular weight of 192.31 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-6-methyl-3,4-dihydropyridin-3-yl]azepane is sourced from PubChem (CID 139423570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).