methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate

C15H18N4O4 — CID 136557143

IUPACmethyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2CC1
InChIInChI=1S/C15H18N4O4/c1-22-15(21)10-4-5-12-17-18-13(19(12)7-6-10)9-16-14(20)11-3-2-8-23-11/h2-3,8,10H,4-7,9H2,1H3,(H,16,20)
InChIKeySJWVGMUDBHLOQQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.93
Rot. Bonds4

About methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate

methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (PubChem CID 136557143) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
PubChem CID136557143
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Namemethyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2CC1
InChIInChI=1S/C15H18N4O4/c1-22-15(21)10-4-5-12-17-18-13(19(12)7-6-10)9-16-14(20)11-3-2-8-23-11/h2-3,8,10H,4-7,9H2,1H3,(H,16,20)
InChIKeySJWVGMUDBHLOQQ-UHFFFAOYSA-N
XLogP0.93
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate with MolForge

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Related Compounds

methyl (3S)-1-[2-(furan-2-carbonylamino)acetyl]piperidine-3-carboxylate
CID 78919778
4-(furan-2-carbonyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111167084
4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168108
N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45204882
5-(furan-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 86950756
methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252266
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557138
N-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 126465767
methyl (3S)-1-[2-(furan-2-carbonylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 115537539
N-[2-[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 29215864
N-[[5-[(3S)-3-tert-butylpyrrolidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 124740967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The IUPAC name of methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (CID 136557143) is methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.
What is the SMILES notation for methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The canonical SMILES for methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2CC1.
What is the InChIKey of methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The InChIKey is SJWVGMUDBHLOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-22-15(21)10-4-5-12-17-18-13(19(12)7-6-10)9-16-14(20)11-3-2-8-23-11/h2-3,8,10H,4-7,9H2,1H3,(H,16,20).
What are the key properties of methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is sourced from PubChem (CID 136557143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).