(4S)-4-methyl-4H-azepine

C7H9N — CID 163665892

IUPAC(4S)-4-methyl-4H-azepine
SMILESC[C@H]1C=CC=NC=C1
InChIInChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2-7H,1H3/t7-/m0/s1
InChIKeyIYKMKTKKLJHXCK-ZETCQYMHSA-N
MW107.16 g/mol
LogP1.78
Rot. Bonds

About (4S)-4-methyl-4H-azepine

(4S)-4-methyl-4H-azepine (PubChem CID 163665892) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is (4S)-4-methyl-4H-azepine.

Molecular Properties

Compound Name(4S)-4-methyl-4H-azepine
PubChem CID163665892
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name(4S)-4-methyl-4H-azepine
SMILESC[C@H]1C=CC=NC=C1
InChIInChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2-7H,1H3/t7-/m0/s1
InChIKeyIYKMKTKKLJHXCK-ZETCQYMHSA-N
XLogP1.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4H-azepine?
The IUPAC name of (4S)-4-methyl-4H-azepine (CID 163665892) is (4S)-4-methyl-4H-azepine.
What is the SMILES notation for (4S)-4-methyl-4H-azepine?
The canonical SMILES for (4S)-4-methyl-4H-azepine is C[C@H]1C=CC=NC=C1.
What is the InChIKey of (4S)-4-methyl-4H-azepine?
The InChIKey is IYKMKTKKLJHXCK-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2-7H,1H3/t7-/m0/s1.
What are the key properties of (4S)-4-methyl-4H-azepine?
(4S)-4-methyl-4H-azepine has a molecular weight of 107.16 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4H-azepine is sourced from PubChem (CID 163665892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).