[(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C24H29ClFN5O3 — CID 137485246

IUPAC[(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC[C@H](C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3(F)CC3)CC2)C1
InChIInChI=1S/C24H29ClFN5O3/c1-3-15(2)34-23(33)30-13-17-12-18(25)4-5-19(17)31-20(14-30)27-28-21(31)16-6-10-29(11-7-16)22(32)24(26)8-9-24/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyWCJHVSGLGKNJIS-HNNXBMFYSA-N
MW489.98 g/mol
LogP4.38
Rot. Bonds4

About [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

[(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 137485246) has the molecular formula C24H29ClFN5O3 and a molecular weight of 489.98 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID137485246
Molecular FormulaC24H29ClFN5O3
Molecular Weight489.98 g/mol
Exact Mass489.19
IUPAC Name[(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC[C@H](C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3(F)CC3)CC2)C1
InChIInChI=1S/C24H29ClFN5O3/c1-3-15(2)34-23(33)30-13-17-12-18(25)4-5-19(17)31-20(14-30)27-28-21(31)16-6-10-29(11-7-16)22(32)24(26)8-9-24/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyWCJHVSGLGKNJIS-HNNXBMFYSA-N
XLogP4.38
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-butan-2-yl] 8-chloro-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485268
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(1-fluorocyclopropyl)methanone
CID 137484930
propan-2-yl 8-chloro-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485145
[(2R)-1-fluoropropan-2-yl] 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485119
1-[8-chloro-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485045
1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485277
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
[(2S)-butan-2-yl] 8-chloro-1-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 167389927
8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 67372772
[4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 137486044
1-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 11270862
1-[8-chloro-1-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137484972

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 137485246) is [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC[C@H](C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3(F)CC3)CC2)C1.
What is the InChIKey of [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is WCJHVSGLGKNJIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29ClFN5O3/c1-3-15(2)34-23(33)30-13-17-12-18(25)4-5-19(17)31-20(14-30)27-28-21(31)16-6-10-29(11-7-16)22(32)24(26)8-9-24/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
[(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 489.98 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 137485246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).