(3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine

C15H21N — CID 90396298

IUPAC(3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine
SMILESC[C@H]1CC=CC(C2=NC[C@@H](C)CC=C2)=CC1
InChIInChI=1S/C15H21N/c1-12-5-3-7-14(10-9-12)15-8-4-6-13(2)11-16-15/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyZWLZAVSXYWRLMO-STQMWFEESA-N
MW215.34 g/mol
LogP3.94
Rot. Bonds1

About (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine

(3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine (PubChem CID 90396298) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name(3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine
PubChem CID90396298
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name(3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine
SMILESC[C@H]1CC=CC(C2=NC[C@@H](C)CC=C2)=CC1
InChIInChI=1S/C15H21N/c1-12-5-3-7-14(10-9-12)15-8-4-6-13(2)11-16-15/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyZWLZAVSXYWRLMO-STQMWFEESA-N
XLogP3.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine with MolForge

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Related Compounds

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6-methyl-3,3a-dihydro-2H-indole
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N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine
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5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine
CID 88905239
7-propan-2-yl-2H-azepine
CID 89227398
7-ethyl-4-methyl-3,4-dihydro-2H-azepine
CID 89227477
N-ethyl-3,6-dimethylcyclohexa-2,4-dien-1-imine
CID 89534872
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CID 90700421
N-(6-methyl-3-methylidenehepta-4,6-dienyl)butan-2-imine
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine?
The IUPAC name of (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine (CID 90396298) is (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine.
What is the SMILES notation for (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine?
The canonical SMILES for (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine is C[C@H]1CC=CC(C2=NC[C@@H](C)CC=C2)=CC1.
What is the InChIKey of (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine?
The InChIKey is ZWLZAVSXYWRLMO-STQMWFEESA-N. The full InChI is InChI=1S/C15H21N/c1-12-5-3-7-14(10-9-12)15-8-4-6-13(2)11-16-15/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine?
(3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine has a molecular weight of 215.34 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine is sourced from PubChem (CID 90396298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).