15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one

C21H19ClN8O2 — CID 167389341

IUPAC15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one
SMILESO=C1OCC2c3nnc(N4CC5(CN(c6ncccn6)C5)C4)n3-c3ccc(Cl)cc3CN12
InChIInChI=1S/C21H19ClN8O2/c22-14-2-3-15-13(6-14)7-29-16(8-32-20(29)31)17-25-26-19(30(15)17)28-11-21(12-28)9-27(10-21)18-23-4-1-5-24-18/h1-6,16H,7-12H2
InChIKeyVEQPKJJPCOVADW-UHFFFAOYSA-N
MW450.89 g/mol
LogP2.04
Rot. Bonds2

About 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one

15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one (PubChem CID 167389341) has the molecular formula C21H19ClN8O2 and a molecular weight of 450.89 g/mol. Its IUPAC name is 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one.

Molecular Properties

Compound Name15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one
PubChem CID167389341
Molecular FormulaC21H19ClN8O2
Molecular Weight450.89 g/mol
Exact Mass450.13
IUPAC Name15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one
SMILESO=C1OCC2c3nnc(N4CC5(CN(c6ncccn6)C5)C4)n3-c3ccc(Cl)cc3CN12
InChIInChI=1S/C21H19ClN8O2/c22-14-2-3-15-13(6-14)7-29-16(8-32-20(29)31)17-25-26-19(30(15)17)28-11-21(12-28)9-27(10-21)18-23-4-1-5-24-18/h1-6,16H,7-12H2
InChIKeyVEQPKJJPCOVADW-UHFFFAOYSA-N
XLogP2.04
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one with MolForge

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Related Compounds

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
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
8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389480
8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione
CID 137357538
2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 167389652
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
cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485295
2-[2-[8-chloro-5-(1-methylcyclopropyl)-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 167389447
2-[8-chloro-1-[6-(4-fluoropyrimidin-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]-N,N-dimethylacetamide
CID 167389574
8-chloro-5-(2-methoxyethyl)-1-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 151990276
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
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

Frequently Asked Questions

What is the IUPAC name of 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one?
The IUPAC name of 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one (CID 167389341) is 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one.
What is the SMILES notation for 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one?
The canonical SMILES for 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one is O=C1OCC2c3nnc(N4CC5(CN(c6ncccn6)C5)C4)n3-c3ccc(Cl)cc3CN12.
What is the InChIKey of 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one?
The InChIKey is VEQPKJJPCOVADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O2/c22-14-2-3-15-13(6-14)7-29-16(8-32-20(29)31)17-25-26-19(30(15)17)28-11-21(12-28)9-27(10-21)18-23-4-1-5-24-18/h1-6,16H,7-12H2.
What are the key properties of 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one?
15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one has a molecular weight of 450.89 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-3-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-9-oxa-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-10-one is sourced from PubChem (CID 167389341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).