methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate

C10H13F2N3O2 — CID 125458275

IUPACmethyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate
SMILESCOC(=O)[C@@H]1CCc2c(C(F)F)nnn2CC1
InChIInChI=1S/C10H13F2N3O2/c1-17-10(16)6-2-3-7-8(9(11)12)13-14-15(7)5-4-6/h6,9H,2-5H2,1H3/t6-/m1/s1
InChIKeyPSCUEXINDXWMRN-ZCFIWIBFSA-N
MW245.23 g/mol
LogP1.34
Rot. Bonds2

About methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate

methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate (PubChem CID 125458275) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate
PubChem CID125458275
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Namemethyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate
SMILESCOC(=O)[C@@H]1CCc2c(C(F)F)nnn2CC1
InChIInChI=1S/C10H13F2N3O2/c1-17-10(16)6-2-3-7-8(9(11)12)13-14-15(7)5-4-6/h6,9H,2-5H2,1H3/t6-/m1/s1
InChIKeyPSCUEXINDXWMRN-ZCFIWIBFSA-N
XLogP1.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-methyl-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 105462926
methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 34032036
methyl 1-(1-methyltetrazol-5-yl)pyrrolidine-3-carboxylate
CID 78949955
methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557127
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
methyl 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 64914175
methyl 1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxylate
CID 47006242
methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 138031228
methyl 1-(6-carbamoylpyridazin-3-yl)piperidine-4-carboxylate
CID 79099458
methyl 1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 146382334
methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557143
methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557138

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate?
The IUPAC name of methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate (CID 125458275) is methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate.
What is the SMILES notation for methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate?
The canonical SMILES for methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate is COC(=O)[C@@H]1CCc2c(C(F)F)nnn2CC1.
What is the InChIKey of methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate?
The InChIKey is PSCUEXINDXWMRN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-17-10(16)6-2-3-7-8(9(11)12)13-14-15(7)5-4-6/h6,9H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate?
methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-6-carboxylate is sourced from PubChem (CID 125458275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).