3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C17H22N4 — CID 2998993

IUPAC3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(c1)CCCN2Cc1nnc2n1CCCCC2
InChIInChI=1S/C17H22N4/c1-2-10-16-18-19-17(21(16)12-5-1)13-20-11-6-8-14-7-3-4-9-15(14)20/h3-4,7,9H,1-2,5-6,8,10-13H2
InChIKeyVPIIZRMCXVWXNW-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.96
Rot. Bonds2

About 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2998993) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2998993
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(c1)CCCN2Cc1nnc2n1CCCCC2
InChIInChI=1S/C17H22N4/c1-2-10-16-18-19-17(21(16)12-5-1)13-20-11-6-8-14-7-3-4-9-15(14)20/h3-4,7,9H,1-2,5-6,8,10-13H2
InChIKeyVPIIZRMCXVWXNW-UHFFFAOYSA-N
XLogP2.96
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

Dapiprazole
CID 3033538
Dapiprazole Hydrochloride
CID 6917787
2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-ylacetonitrile
CID 867283
3-(1-Piperazinyl)-9H-dibenzo(c,f)-1,2,4-triazolo(4,3-a)azepine
CID 146222
4H-(1,2,4)Triazolo(4,3-a)(1)benzazepine, 5,6-dihydro-9-fluoro-6-(4-fluorophenyl)-1-methyl-
CID 3060166
Batelapine
CID 60717
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310790
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
1-[(4-Fluoro-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-1,2,3,4-tetrahydro-quinoline
CID 3213453
1-(1-Phenethyl-1H-tetrazol-5-ylmethyl)-1,2,3,4-tetrahydro-quinoline
CID 6603629

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2998993) is 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc2c(c1)CCCN2Cc1nnc2n1CCCCC2.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is VPIIZRMCXVWXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-2-10-16-18-19-17(21(16)12-5-1)13-20-11-6-8-14-7-3-4-9-15(14)20/h3-4,7,9H,1-2,5-6,8,10-13H2.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 282.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2998993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).