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

C24H27ClN8O — CID 167389560

IUPAC8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN([C@@H]2CCOC2)C4)C3)n1
InChIInChI=1S/C24H27ClN8O/c1-16-4-6-26-22(27-16)31-12-24(13-31)14-32(15-24)23-29-28-21-10-30(19-5-7-34-11-19)9-17-8-18(25)2-3-20(17)33(21)23/h2-4,6,8,19H,5,7,9-15H2,1H3/t19-/m1/s1
InChIKeyKCUWGHGTLJAQTF-LJQANCHMSA-N
MW478.99 g/mol
LogP2.45
Rot. Bonds3

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

8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389560) has the molecular formula C24H27ClN8O and a molecular weight of 478.99 g/mol. Its IUPAC name is 8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-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-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID167389560
Molecular FormulaC24H27ClN8O
Molecular Weight478.99 g/mol
Exact Mass478.20
IUPAC Name8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN([C@@H]2CCOC2)C4)C3)n1
InChIInChI=1S/C24H27ClN8O/c1-16-4-6-26-22(27-16)31-12-24(13-31)14-32(15-24)23-29-28-21-10-30(19-5-7-34-11-19)9-17-8-18(25)2-3-20(17)33(21)23/h2-4,6,8,19H,5,7,9-15H2,1H3/t19-/m1/s1
InChIKeyKCUWGHGTLJAQTF-LJQANCHMSA-N
XLogP2.45
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389460
8-chloro-1-[6-(3,5-difluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389418
8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389237
8-chloro-5-cyclopropyl-1-[6-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389363
3-[2-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-6-yl]-5-methyl-1,2,4-oxadiazole
CID 167389542
8-chloro-5-[(3R)-oxolan-3-yl]-1-(4-pyrimidin-4-ylpiperazin-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 147251065
8-chloro-1-[2-(3-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486526
8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486517
8-chloro-5-cyclopropyl-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389663
8-chloro-5-cyclopropyl-1-[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389819
3-[8-chloro-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
CID 167389963
2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389571

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-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-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389560) is 8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-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-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-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-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN([C@@H]2CCOC2)C4)C3)n1.
What is the InChIKey of 8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is KCUWGHGTLJAQTF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27ClN8O/c1-16-4-6-26-22(27-16)31-12-24(13-31)14-32(15-24)23-29-28-21-10-30(19-5-7-34-11-19)9-17-8-18(25)2-3-20(17)33(21)23/h2-4,6,8,19H,5,7,9-15H2,1H3/t19-/m1/s1.
What are the key properties of 8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 478.99 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).