N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C17H20N4O3 — CID 54579739

IUPACN-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1nnc2n1CC(NC(=O)c1ccc3c(c1)OCCCO3)CC2
InChIInChI=1S/C17H20N4O3/c1-11-19-20-16-6-4-13(10-21(11)16)18-17(22)12-3-5-14-15(9-12)24-8-2-7-23-14/h3,5,9,13H,2,4,6-8,10H2,1H3,(H,18,22)
InChIKeyJOFYAMAEKGMNHG-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.49
Rot. Bonds2

About N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 54579739) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID54579739
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1nnc2n1CC(NC(=O)c1ccc3c(c1)OCCCO3)CC2
InChIInChI=1S/C17H20N4O3/c1-11-19-20-16-6-4-13(10-21(11)16)18-17(22)12-3-5-14-15(9-12)24-8-2-7-23-14/h3,5,9,13H,2,4,6-8,10H2,1H3,(H,18,22)
InChIKeyJOFYAMAEKGMNHG-UHFFFAOYSA-N
XLogP1.49
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 112816440
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
N-cyclopropyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 71942700
N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-phenylimidazole-4-carboxamide
CID 86772269
(6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 95149718
N-(4-chlorocyclohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114296800
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 95156971
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
3,5-dimethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)benzamide
CID 75480219
N-(1-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 22313423

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 54579739) is N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1nnc2n1CC(NC(=O)c1ccc3c(c1)OCCCO3)CC2.
What is the InChIKey of N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is JOFYAMAEKGMNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-19-20-16-6-4-13(10-21(11)16)18-17(22)12-3-5-14-15(9-12)24-8-2-7-23-14/h3,5,9,13H,2,4,6-8,10H2,1H3,(H,18,22).
What are the key properties of N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 54579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).