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

C24H24ClFN6O2 — CID 137357498

IUPACmethyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCOC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CC4(C3)CN(c3ccc(F)cn3)C4)nnc2C1C
InChIInChI=1S/C24H24ClFN6O2/c1-14-21-28-29-22(16-8-24(9-16)12-30(13-24)20-6-4-18(26)10-27-20)32(21)19-5-3-17(25)7-15(19)11-31(14)23(33)34-2/h3-7,10,14,16H,8-9,11-13H2,1-2H3
InChIKeyBWZDFVXMWSTRJX-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.48
Rot. Bonds2

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

methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 137357498) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID137357498
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Namemethyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCOC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CC4(C3)CN(c3ccc(F)cn3)C4)nnc2C1C
InChIInChI=1S/C24H24ClFN6O2/c1-14-21-28-29-22(16-8-24(9-16)12-30(13-24)20-6-4-18(26)10-27-20)32(21)19-5-3-17(25)7-15(19)11-31(14)23(33)34-2/h3-7,10,14,16H,8-9,11-13H2,1-2H3
InChIKeyBWZDFVXMWSTRJX-UHFFFAOYSA-N
XLogP4.48
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 137357498) is methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is COC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CC4(C3)CN(c3ccc(F)cn3)C4)nnc2C1C.
What is the InChIKey of methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is BWZDFVXMWSTRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-14-21-28-29-22(16-8-24(9-16)12-30(13-24)20-6-4-18(26)10-27-20)32(21)19-5-3-17(25)7-15(19)11-31(14)23(33)34-2/h3-7,10,14,16H,8-9,11-13H2,1-2H3.
What are the key properties of methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 482.95 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 137357498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).