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

C27H28ClF3N6O2 — CID 159172119

IUPAC3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
SMILESCOc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC(O)(C(F)(F)F)C3)C4)C2)C1
InChIInChI=1S/C27H28ClF3N6O2/c1-39-21-3-2-6-32-24(21)36-14-25(15-36)8-17(9-25)23-34-33-22-13-35(19-10-26(38,11-19)27(29,30)31)12-16-7-18(28)4-5-20(16)37(22)23/h2-7,17,19,38H,8-15H2,1H3
InChIKeyKLUYXRJCZYTGKG-UHFFFAOYSA-N
MW561.01 g/mol
LogP4.48
Rot. Bonds4

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

3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol (PubChem CID 159172119) has the molecular formula C27H28ClF3N6O2 and a molecular weight of 561.01 g/mol. Its IUPAC name is 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
PubChem CID159172119
Molecular FormulaC27H28ClF3N6O2
Molecular Weight561.01 g/mol
Exact Mass560.19
IUPAC Name3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
SMILESCOc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC(O)(C(F)(F)F)C3)C4)C2)C1
InChIInChI=1S/C27H28ClF3N6O2/c1-39-21-3-2-6-32-24(21)36-14-25(15-36)8-17(9-25)23-34-33-22-13-35(19-10-26(38,11-19)27(29,30)31)12-16-7-18(28)4-5-20(16)37(22)23/h2-7,17,19,38H,8-15H2,1H3
InChIKeyKLUYXRJCZYTGKG-UHFFFAOYSA-N
XLogP4.48
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.01
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol?
The IUPAC name of 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol (CID 159172119) is 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol.
What is the SMILES notation for 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol?
The canonical SMILES for 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol is COc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC(O)(C(F)(F)F)C3)C4)C2)C1.
What is the InChIKey of 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol?
The InChIKey is KLUYXRJCZYTGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O2/c1-39-21-3-2-6-32-24(21)36-14-25(15-36)8-17(9-25)23-34-33-22-13-35(19-10-26(38,11-19)27(29,30)31)12-16-7-18(28)4-5-20(16)37(22)23/h2-7,17,19,38H,8-15H2,1H3.
What are the key properties of 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol?
3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol has a molecular weight of 561.01 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol is sourced from PubChem (CID 159172119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).