6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine

C17H20N2S — CID 70857995

IUPAC6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine
SMILESCSc1ccc2c(n1)CCCN(Cc1ccccc1)C2
InChIInChI=1S/C17H20N2S/c1-20-17-10-9-15-13-19(11-5-8-16(15)18-17)12-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-13H2,1H3
InChIKeyHHNHMFSEOJAXTJ-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.75
Rot. Bonds3

About 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine

6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine (PubChem CID 70857995) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine.

Molecular Properties

Compound Name6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine
PubChem CID70857995
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine
SMILESCSc1ccc2c(n1)CCCN(Cc1ccccc1)C2
InChIInChI=1S/C17H20N2S/c1-20-17-10-9-15-13-19(11-5-8-16(15)18-17)12-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-13H2,1H3
InChIKeyHHNHMFSEOJAXTJ-UHFFFAOYSA-N
XLogP3.75
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
CID 46839896
6-benzyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 22335156
1-benzylpiperidin-3-one;hydrate
CID 144851326
CID 172756163
CID 172756163
7-benzyl-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine
CID 71304006
1-benzylpiperidin-3-one;ethene
CID 153347429
(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylcarbamic acid
CID 22335219
1-benzylpyrrolidine;propane
CID 143692089
(NE)-N-(1-benzylpiperidin-3-ylidene)hydroxylamine
CID 55027612
1-benzylazepane
CID 10954328
3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene
CID 101181237

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine?
The IUPAC name of 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine (CID 70857995) is 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine.
What is the SMILES notation for 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine?
The canonical SMILES for 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine is CSc1ccc2c(n1)CCCN(Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine?
The InChIKey is HHNHMFSEOJAXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-20-17-10-9-15-13-19(11-5-8-16(15)18-17)12-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-13H2,1H3.
What are the key properties of 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine?
6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine has a molecular weight of 284.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-methylsulfanyl-5,7,8,9-tetrahydropyrido[3,2-c]azepine is sourced from PubChem (CID 70857995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).