8-chloro-5-cyclopropyl-1-[2-(5-fluoro-4-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 137485418

IUPAC8-chloro-5-cyclopropyl-1-[2-(5-fluoro-4-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC4)C5)C3)C2)ncc1F
InChIInChI=1S/C25H26ClFN6O/c1-34-21-7-22(28-10-19(21)27)32-13-25(14-32)8-16(9-25)24-30-29-23-12-31(18-3-4-18)11-15-6-17(26)2-5-20(15)33(23)24/h2,5-7,10,16,18H,3-4,8-9,11-14H2,1H3
InChIKeyWTDOABSHMWPUKH-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.33
Rot. Bonds4

About 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-4-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-4-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 137485418) 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-4-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-4-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485418
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC Name8-chloro-5-cyclopropyl-1-[2-(5-fluoro-4-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC4)C5)C3)C2)ncc1F
InChIInChI=1S/C25H26ClFN6O/c1-34-21-7-22(28-10-19(21)27)32-13-25(14-32)8-16(9-25)24-30-29-23-12-31(18-3-4-18)11-15-6-17(26)2-5-20(15)33(23)24/h2,5-7,10,16,18H,3-4,8-9,11-14H2,1H3
InChIKeyWTDOABSHMWPUKH-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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-4-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-4-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485418) is 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-4-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-4-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-4-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(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC4)C5)C3)C2)ncc1F.
What is the InChIKey of 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-4-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 WTDOABSHMWPUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c1-34-21-7-22(28-10-19(21)27)32-13-25(14-32)8-16(9-25)24-30-29-23-12-31(18-3-4-18)11-15-6-17(26)2-5-20(15)33(23)24/h2,5-7,10,16,18H,3-4,8-9,11-14H2,1H3.
What are the key properties of 8-chloro-5-cyclopropyl-1-[2-(5-fluoro-4-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-4-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-4-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 137485418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).