(5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

C19H25FN4O3 — CID 164641217

IUPAC(5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CCCCc2nn(Cc3cccc(F)c3)c(=O)n21
InChIInChI=1S/C19H25FN4O3/c1-27-11-5-10-21-18(25)16-8-2-3-9-17-22-23(19(26)24(16)17)13-14-6-4-7-15(20)12-14/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeyMHLWGIICSFJJRY-INIZCTEOSA-N
MW376.43 g/mol
LogP1.65
Rot. Bonds7

About (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

(5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (PubChem CID 164641217) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
PubChem CID164641217
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name(5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CCCCc2nn(Cc3cccc(F)c3)c(=O)n21
InChIInChI=1S/C19H25FN4O3/c1-27-11-5-10-21-18(25)16-8-2-3-9-17-22-23(19(26)24(16)17)13-14-6-4-7-15(20)12-14/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeyMHLWGIICSFJJRY-INIZCTEOSA-N
XLogP1.65
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide with MolForge

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Related Compounds

2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138629681
2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride
CID 138629658
methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 138664333
1-[(3-fluorophenyl)methyl]-N-(3-indazol-2-ylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 91956121
2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072176
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163
N-[3-(4-fluorophenoxy)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110627319
2-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072202
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835986
(2S)-2-N-[3-(3-fluorophenyl)propyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 71969846
N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 167802487
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19344076

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The IUPAC name of (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (CID 164641217) is (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.
What is the SMILES notation for (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The canonical SMILES for (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is COCCCNC(=O)[C@@H]1CCCCc2nn(Cc3cccc(F)c3)c(=O)n21.
What is the InChIKey of (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The InChIKey is MHLWGIICSFJJRY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-27-11-5-10-21-18(25)16-8-2-3-9-17-22-23(19(26)24(16)17)13-14-6-4-7-15(20)12-14/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
(5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(3-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is sourced from PubChem (CID 164641217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).