[(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

C24H30ClN5O3 — CID 137485268

IUPAC[(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
SMILESCC[C@H](C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3CC3)CC2)C1
InChIInChI=1S/C24H30ClN5O3/c1-3-15(2)33-24(32)29-13-18-12-19(25)6-7-20(18)30-21(14-29)26-27-22(30)16-8-10-28(11-9-16)23(31)17-4-5-17/h6-7,12,15-17H,3-5,8-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyREJNMYPAYRMQHC-HNNXBMFYSA-N
MW471.99 g/mol
LogP4.29
Rot. Bonds4

About [(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

[(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 (PubChem CID 137485268) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID137485268
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name[(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
SMILESCC[C@H](C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3CC3)CC2)C1
InChIInChI=1S/C24H30ClN5O3/c1-3-15(2)33-24(32)29-13-18-12-19(25)6-7-20(18)30-21(14-29)26-27-22(30)16-8-10-28(11-9-16)23(31)17-4-5-17/h6-7,12,15-17H,3-5,8-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyREJNMYPAYRMQHC-HNNXBMFYSA-N
XLogP4.29
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

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
[(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
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-[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
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
1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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 137485043
8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 67372772
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]-2-fluoroethanone
CID 137485183
[(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
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 137485149
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3CC3)CC2)C1.
What is the InChIKey of [(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?
The InChIKey is REJNMYPAYRMQHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-3-15(2)33-24(32)29-13-18-12-19(25)6-7-20(18)30-21(14-29)26-27-22(30)16-8-10-28(11-9-16)23(31)17-4-5-17/h6-7,12,15-17H,3-5,8-11,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 471.99 g/mol, XLogP of 4.29, 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-(cyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 137485268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).