8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C20H21ClFN7 — CID 154934858

IUPAC8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1NCc2cc(Cl)ccc2-n2c1nnc2N1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C20H21ClFN7/c1-13-19-25-26-20(29(19)17-4-2-15(21)10-14(17)11-23-13)28-8-6-27(7-9-28)18-5-3-16(22)12-24-18/h2-5,10,12-13,23H,6-9,11H2,1H3
InChIKeyKXMYNBIFHQFHFX-UHFFFAOYSA-N
MW413.89 g/mol
LogP2.95
Rot. Bonds2

About 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 154934858) has the molecular formula C20H21ClFN7 and a molecular weight of 413.89 g/mol. Its IUPAC name is 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID154934858
Molecular FormulaC20H21ClFN7
Molecular Weight413.89 g/mol
Exact Mass413.15
IUPAC Name8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1NCc2cc(Cl)ccc2-n2c1nnc2N1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C20H21ClFN7/c1-13-19-25-26-20(29(19)17-4-2-15(21)10-14(17)11-23-13)28-8-6-27(7-9-28)18-5-3-16(22)12-24-18/h2-5,10,12-13,23H,6-9,11H2,1H3
InChIKeyKXMYNBIFHQFHFX-UHFFFAOYSA-N
XLogP2.95
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-pyridinyl)-4-(2,4-difluorophenyl)piperazine
CID 163356497
8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389515
1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one
CID 167390000
8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-methyl-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 140961035
8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
CID 154929229
4-(4-chlorophenyl)-1-(5-fluoro-2-pyridinyl)piperidin-4-ol
CID 163350268
1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline
CID 57009891
[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 137485267
(3S)-1-(5-chloro-2-pyridinyl)-3-methylpiperazine
CID 94450635
1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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 167389997
2-(4-chloro-3-methylpiperidin-1-yl)-5-fluoropyridine
CID 114682637
15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one
CID 167389341

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 154934858) is 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC1NCc2cc(Cl)ccc2-n2c1nnc2N1CCN(c2ccc(F)cn2)CC1.
What is the InChIKey of 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is KXMYNBIFHQFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7/c1-13-19-25-26-20(29(19)17-4-2-15(21)10-14(17)11-23-13)28-8-6-27(7-9-28)18-5-3-16(22)12-24-18/h2-5,10,12-13,23H,6-9,11H2,1H3.
What are the key properties of 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 413.89 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 154934858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).