8-chloro-5-ethyl-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]benzodiazepine

C23H24ClFN6 — CID 137484970

IUPAC8-chloro-5-ethyl-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]benzodiazepine
SMILESCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
InChIInChI=1S/C23H24ClFN6/c1-2-29-11-15-7-17(24)3-5-19(15)31-21(12-29)27-28-22(31)16-8-23(9-16)13-30(14-23)20-6-4-18(25)10-26-20/h3-7,10,16H,2,8-9,11-14H2,1H3
InChIKeyCTNJLQLQBQWEIT-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.17
Rot. Bonds3

About 8-chloro-5-ethyl-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]benzodiazepine

8-chloro-5-ethyl-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]benzodiazepine (PubChem CID 137484970) has the molecular formula C23H24ClFN6 and a molecular weight of 438.94 g/mol. Its IUPAC name is 8-chloro-5-ethyl-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]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-ethyl-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]benzodiazepine
PubChem CID137484970
Molecular FormulaC23H24ClFN6
Molecular Weight438.94 g/mol
Exact Mass438.17
IUPAC Name8-chloro-5-ethyl-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]benzodiazepine
SMILESCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
InChIInChI=1S/C23H24ClFN6/c1-2-29-11-15-7-17(24)3-5-19(15)31-21(12-29)27-28-22(31)16-8-23(9-16)13-30(14-23)20-6-4-18(25)10-26-20/h3-7,10,16H,2,8-9,11-14H2,1H3
InChIKeyCTNJLQLQBQWEIT-UHFFFAOYSA-N
XLogP4.17
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-5-ethyl-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]benzodiazepine with MolForge

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Related Compounds

PF-184563
CID 11237434
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CID 9935206
1-[8-Chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone
CID 10345610
8-Chloro-5-methanesulfonyl-1-(3,4,5,6-tetrahydro-2h-[1,2']bipyridinyl-4-yl)-5,6-dihydro-4h-2,3,5,10b-tetraaza-benzo[e]azulene
CID 10456892
8-Chloro-1-(3,4,5,6-tetrahydro-2h-[1,2']bipyridinyl-4-yl)-5,6-dihydro4h-2,3,5,10b-tetraaza-benzo[e]azulene
CID 11326488
5-Methyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21925586
15-Chloro-5-(6-methyl-2-pyridinyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882193
Methyl 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 56672570
8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 162660856
13-Chloro-8-(1-pyridin-2-ylpiperidin-4-yl)-6,7,9-triazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),5,7,11,13-pentaene
CID 162655579
7-Chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 162660975
8-Chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493337

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-ethyl-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]benzodiazepine?
The IUPAC name of 8-chloro-5-ethyl-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]benzodiazepine (CID 137484970) is 8-chloro-5-ethyl-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]benzodiazepine.
What is the SMILES notation for 8-chloro-5-ethyl-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]benzodiazepine?
The canonical SMILES for 8-chloro-5-ethyl-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]benzodiazepine is CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1.
What is the InChIKey of 8-chloro-5-ethyl-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]benzodiazepine?
The InChIKey is CTNJLQLQBQWEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6/c1-2-29-11-15-7-17(24)3-5-19(15)31-21(12-29)27-28-22(31)16-8-23(9-16)13-30(14-23)20-6-4-18(25)10-26-20/h3-7,10,16H,2,8-9,11-14H2,1H3.
What are the key properties of 8-chloro-5-ethyl-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]benzodiazepine?
8-chloro-5-ethyl-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]benzodiazepine has a molecular weight of 438.94 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-ethyl-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]benzodiazepine is sourced from PubChem (CID 137484970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).