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

C22H30ClN7O3 — CID 149394304

IUPACtert-butyl 4-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperazine-1-carboxylate
SMILESCN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C22H30ClN7O3/c1-22(2,3)33-21(32)28-10-8-27(9-11-28)19-25-24-18-14-29(20(31)26(4)5)13-15-12-16(23)6-7-17(15)30(18)19/h6-7,12H,8-11,13-14H2,1-5H3
InChIKeyYODMMDKEUPCANR-UHFFFAOYSA-N
MW475.98 g/mol
LogP2.97
Rot. Bonds1

About 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

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 (PubChem CID 149394304) has the molecular formula C22H30ClN7O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperazine-1-carboxylate
PubChem CID149394304
Molecular FormulaC22H30ClN7O3
Molecular Weight475.98 g/mol
Exact Mass475.21
IUPAC Nametert-butyl 4-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperazine-1-carboxylate
SMILESCN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C22H30ClN7O3/c1-22(2,3)33-21(32)28-10-8-27(9-11-28)19-25-24-18-14-29(20(31)26(4)5)13-15-12-16(23)6-7-17(15)30(18)19/h6-7,12H,8-11,13-14H2,1-5H3
InChIKeyYODMMDKEUPCANR-UHFFFAOYSA-N
XLogP2.97
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 154929274
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 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 154934893
1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
CID 140961039
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
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
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 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53476478
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of 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?
The InChIKey is YODMMDKEUPCANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7O3/c1-22(2,3)33-21(32)28-10-8-27(9-11-28)19-25-24-18-14-29(20(31)26(4)5)13-15-12-16(23)6-7-17(15)30(18)19/h6-7,12H,8-11,13-14H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 475.98 g/mol, XLogP of 2.97, 1 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-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 149394304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).