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

C23H28ClN5O2 — CID 137485045

IUPAC1-[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
SMILESCCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3CCC3)CC2)C1
InChIInChI=1S/C23H28ClN5O2/c1-2-21(30)28-13-17-12-18(24)6-7-19(17)29-20(14-28)25-26-22(29)15-8-10-27(11-9-15)23(31)16-4-3-5-16/h6-7,12,15-16H,2-5,8-11,13-14H2,1H3
InChIKeyWXDFKXGKPRAVGX-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.68
Rot. Bonds3

About 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

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 (PubChem CID 137485045) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137485045
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name1-[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
SMILESCCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3CCC3)CC2)C1
InChIInChI=1S/C23H28ClN5O2/c1-2-21(30)28-13-17-12-18(24)6-7-19(17)29-20(14-28)25-26-22(29)15-8-10-27(11-9-15)23(31)16-4-3-5-16/h6-7,12,15-16H,2-5,8-11,13-14H2,1H3
InChIKeyWXDFKXGKPRAVGX-UHFFFAOYSA-N
XLogP3.68
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
[(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
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
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
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
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
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
[(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
8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 67372772
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-(6-methyl-2-pyridinyl)-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 137485103
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3CCC3)CC2)C1.
What is the InChIKey of 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?
The InChIKey is WXDFKXGKPRAVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-2-21(30)28-13-17-12-18(24)6-7-19(17)29-20(14-28)25-26-22(29)15-8-10-27(11-9-15)23(31)16-4-3-5-16/h6-7,12,15-16H,2-5,8-11,13-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 441.96 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137485045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).