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

C26H25ClF4N6O2 — CID 137485833

IUPAC8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3(C(F)(F)F)COC3)C4)C2)C1
InChIInChI=1S/C26H25ClF4N6O2/c1-38-20-5-18(28)8-32-23(20)35-11-24(12-35)6-16(7-24)22-34-33-21-10-36(25(13-39-14-25)26(29,30)31)9-15-4-17(27)2-3-19(15)37(21)22/h2-5,8,16H,6-7,9-14H2,1H3
InChIKeyWKIRVGXEZJTOQN-UHFFFAOYSA-N
MW564.97 g/mol
LogP4.49
Rot. Bonds4

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

8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485833) has the molecular formula C26H25ClF4N6O2 and a molecular weight of 564.97 g/mol. Its IUPAC name is 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485833
Molecular FormulaC26H25ClF4N6O2
Molecular Weight564.97 g/mol
Exact Mass564.17
IUPAC Name8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3(C(F)(F)F)COC3)C4)C2)C1
InChIInChI=1S/C26H25ClF4N6O2/c1-38-20-5-18(28)8-32-23(20)35-11-24(12-35)6-16(7-24)22-34-33-21-10-36(25(13-39-14-25)26(29,30)31)9-15-4-17(27)2-3-19(15)37(21)22/h2-5,8,16H,6-7,9-14H2,1H3
InChIKeyWKIRVGXEZJTOQN-UHFFFAOYSA-N
XLogP4.49
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.97
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-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-[(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
trans-8-Chloro-5-(2-fluoro-ethyl)-1-[4-(5-fluoro-pyridin-2-yloxy)-cyclohexyl]-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene
CID 46236147
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
8-Chloro-5-cyclopropyl-1-[1-[3-(trifluoromethoxy)pyridin-2-yl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485135

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485833) is 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3(C(F)(F)F)COC3)C4)C2)C1.
What is the InChIKey of 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is WKIRVGXEZJTOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N6O2/c1-38-20-5-18(28)8-32-23(20)35-11-24(12-35)6-16(7-24)22-34-33-21-10-36(25(13-39-14-25)26(29,30)31)9-15-4-17(27)2-3-19(15)37(21)22/h2-5,8,16H,6-7,9-14H2,1H3.
What are the key properties of 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 564.97 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).