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

C26H26ClFN6O — CID 137484988

IUPAC[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
InChIInChI=1S/C26H26ClFN6O/c27-19-4-6-21-17(8-19)12-32(25(35)16-2-1-3-16)13-23-30-31-24(34(21)23)18-9-26(10-18)14-33(15-26)22-7-5-20(28)11-29-22/h4-8,11,16,18H,1-3,9-10,12-15H2
InChIKeyUIRRYHJVVWASBV-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.48
Rot. Bonds3

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

[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone (PubChem CID 137484988) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone
PubChem CID137484988
Molecular FormulaC26H26ClFN6O
Molecular Weight492.99 g/mol
Exact Mass492.18
IUPAC Name[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
InChIInChI=1S/C26H26ClFN6O/c27-19-4-6-21-17(8-19)12-32(25(35)16-2-1-3-16)13-23-30-31-24(34(21)23)18-9-26(10-18)14-33(15-26)22-7-5-20(28)11-29-22/h4-8,11,16,18H,1-3,9-10,12-15H2
InChIKeyUIRRYHJVVWASBV-UHFFFAOYSA-N
XLogP4.48
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Related Compounds

PF-184563
CID 11237434
1-[8-Chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone
CID 10345610
8-Chloro-1-(3,4,5,6-tetrahydro-2h-[1,2']bipyridinyl-4-yl)-5,6-dihydro4h-2,3,5,10b-tetraaza-benzo[e]azulene
CID 11326488
Methyl 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 56672570
US11186577, Cmpd. No. 246
CID 137357384
US11186577, Cmpd. No. 259
CID 137357426
US11186577, Cmpd. No. 142A
CID 137357498
US11186577, Cmpd. No. 200
CID 137357511
US11186577, Cmpd. No. 191A
CID 137357530
US11186577, Cmpd. No. 1
CID 137484912
US11186577, Cmpd. No. 4
CID 137484914
US11186577, Cmpd. No. 44
CID 137484935

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone?
The IUPAC name of [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone (CID 137484988) is [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone.
What is the SMILES notation for [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone?
The canonical SMILES for [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone is O=C(C1CCC1)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1.
What is the InChIKey of [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone?
The InChIKey is UIRRYHJVVWASBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O/c27-19-4-6-21-17(8-19)12-32(25(35)16-2-1-3-16)13-23-30-31-24(34(21)23)18-9-26(10-18)14-33(15-26)22-7-5-20(28)11-29-22/h4-8,11,16,18H,1-3,9-10,12-15H2.
What are the key properties of [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone?
[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone has a molecular weight of 492.99 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-cyclobutylmethanone is sourced from PubChem (CID 137484988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).