8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H26ClFN6O — CID 137485213

IUPAC8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1
InChIInChI=1S/C25H26ClFN6O/c1-34-21-7-18(27)10-28-24(21)32-13-25(14-32)8-16(9-25)23-30-29-22-12-31(19-3-4-19)11-15-6-17(26)2-5-20(15)33(22)23/h2,5-7,10,16,19H,3-4,8-9,11-14H2,1H3
InChIKeyGOWZDUUQJYWYPK-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.33
Rot. Bonds4

About 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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-cyclopropyl-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485213) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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-cyclopropyl-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485213
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC Name8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1
InChIInChI=1S/C25H26ClFN6O/c1-34-21-7-18(27)10-28-24(21)32-13-25(14-32)8-16(9-25)23-30-29-22-12-31(19-3-4-19)11-15-6-17(26)2-5-20(15)33(22)23/h2,5-7,10,16,19H,3-4,8-9,11-14H2,1H3
InChIKeyGOWZDUUQJYWYPK-UHFFFAOYSA-N
XLogP4.33
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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

US11186577, Cmpd. No. 44
CID 137484935
US11186577, Cmpd. No. 53
CID 137485086
US11186577, Cmpd. No. 272
CID 137485143
US11186577, Cmpd. No. 249
CID 137485418
US11186577, Cmpd. No. 7
CID 137484916
US11186577, Cmpd. No. 11
CID 137484922
US11186577, Cmpd. No. 274
CID 137485480
8-Chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46235975
8-Chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46235976
8-Chloro-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46236145
8-Chloro-5-ethyl-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46236146
1-[2-(5-Fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485037

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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-cyclopropyl-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485213) is 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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-cyclopropyl-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1.
What is the InChIKey of 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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 GOWZDUUQJYWYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c1-34-21-7-18(27)10-28-24(21)32-13-25(14-32)8-16(9-25)23-30-29-22-12-31(19-3-4-19)11-15-6-17(26)2-5-20(15)33(22)23/h2,5-7,10,16,19H,3-4,8-9,11-14H2,1H3.
What are the key properties of 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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 480.98 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-3-methoxy-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 137485213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).