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

C25H26ClFN6O — CID 137486348

IUPAC8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1cccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@@H]4CCOC4)C5)C3)C2)n1
InChIInChI=1S/C25H26ClFN6O/c26-18-4-5-20-16(8-18)11-31(19-6-7-34-13-19)12-23-29-30-24(33(20)23)17-9-25(10-17)14-32(15-25)22-3-1-2-21(27)28-22/h1-5,8,17,19H,6-7,9-15H2/t19-/m1/s1
InChIKeyWYKYZMJEOYAWBL-LJQANCHMSA-N
MW480.98 g/mol
LogP3.94
Rot. Bonds3

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

8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486348) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is 8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137486348
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC Name8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1cccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@@H]4CCOC4)C5)C3)C2)n1
InChIInChI=1S/C25H26ClFN6O/c26-18-4-5-20-16(8-18)11-31(19-6-7-34-13-19)12-23-29-30-24(33(20)23)17-9-25(10-17)14-32(15-25)22-3-1-2-21(27)28-22/h1-5,8,17,19H,6-7,9-15H2/t19-/m1/s1
InChIKeyWYKYZMJEOYAWBL-LJQANCHMSA-N
XLogP3.94
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486348) is 8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-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-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1cccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@@H]4CCOC4)C5)C3)C2)n1.
What is the InChIKey of 8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is WYKYZMJEOYAWBL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c26-18-4-5-20-16(8-18)11-31(19-6-7-34-13-19)12-23-29-30-24(33(20)23)17-9-25(10-17)14-32(15-25)22-3-1-2-21(27)28-22/h1-5,8,17,19H,6-7,9-15H2/t19-/m1/s1.
What are the key properties of 8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-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 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).