tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate

C22H29ClN6O2 — CID 149397087

IUPACtert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1
InChIInChI=1S/C22H29ClN6O2/c1-22(2,3)31-21(30)27-10-8-26(9-11-27)20-25-24-19-14-28(17-5-6-17)13-15-12-16(23)4-7-18(15)29(19)20/h4,7,12,17H,5-6,8-11,13-14H2,1-3H3
InChIKeyYOQSTCHIUFHDBM-UHFFFAOYSA-N
MW444.97 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate

tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate (PubChem CID 149397087) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate
PubChem CID149397087
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Nametert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1
InChIInChI=1S/C22H29ClN6O2/c1-22(2,3)31-21(30)27-10-8-26(9-11-27)20-25-24-19-14-28(17-5-6-17)13-15-12-16(23)4-7-18(15)29(19)20/h4,7,12,17H,5-6,8-11,13-14H2,1-3H3
InChIKeyYOQSTCHIUFHDBM-UHFFFAOYSA-N
XLogP3.46
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperazine-1-carboxylate
CID 149394304
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
tert-butyl 8-chloro-1-[4-(3,4,5-trimethylpyrazol-1-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589000
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
8-chloro-5-cyclopropyl-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389663
3-[2-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-6-yl]-5-methyl-1,2,4-oxadiazole
CID 167389542
[6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone
CID 167389961
methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137486930
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
tert-butyl 8-chloro-1-[4-(1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589170
8-chloro-5-cyclopropyl-1-[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389819
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate (CID 149397087) is tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1.
What is the InChIKey of tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate?
The InChIKey is YOQSTCHIUFHDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-22(2,3)31-21(30)27-10-8-26(9-11-27)20-25-24-19-14-28(17-5-6-17)13-15-12-16(23)4-7-18(15)29(19)20/h4,7,12,17H,5-6,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate?
tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate has a molecular weight of 444.97 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 149397087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).