[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

C20H23ClFN5O — CID 137484930

IUPAC[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
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3(F)CC3)CC2)C1
InChIInChI=1S/C20H23ClFN5O/c1-25-11-14-10-15(21)2-3-16(14)27-17(12-25)23-24-18(27)13-4-8-26(9-5-13)19(28)20(22)6-7-20/h2-3,10,13H,4-9,11-12H2,1H3
InChIKeyRVFWCQZAFQNAHM-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.07
Rot. Bonds2

About [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

[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 (PubChem CID 137484930) has the molecular formula C20H23ClFN5O and a molecular weight of 403.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137484930
Molecular FormulaC20H23ClFN5O
Molecular Weight403.89 g/mol
Exact Mass403.16
IUPAC Name[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
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3(F)CC3)CC2)C1
InChIInChI=1S/C20H23ClFN5O/c1-25-11-14-10-15(21)2-3-16(14)27-17(12-25)23-24-18(27)13-4-8-26(9-5-13)19(28)20(22)6-7-20/h2-3,10,13H,4-9,11-12H2,1H3
InChIKeyRVFWCQZAFQNAHM-UHFFFAOYSA-N
XLogP3.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[(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-[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
8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485026
[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
8-chloro-1-[4-(6-fluoro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494679
8-chloro-1-[4-(6-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494553
8-chloro-5-methyl-1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493469
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
8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 58465567
[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
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
8-chloro-5-methyl-1-[1-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485248

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)C3(F)CC3)CC2)C1.
What is the InChIKey of [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?
The InChIKey is RVFWCQZAFQNAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O/c1-25-11-14-10-15(21)2-3-16(14)27-17(12-25)23-24-18(27)13-4-8-26(9-5-13)19(28)20(22)6-7-20/h2-3,10,13H,4-9,11-12H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 403.89 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137484930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).