10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C22H19F3N2 — CID 159384942

IUPAC10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILES[2H]c1nc2c3ccccc3c3c(C([2H])([2H])[2H])ccc4c3n2c1C(C)(C(F)(F)F)C4(C)C
InChIInChI=1S/C22H19F3N2/c1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25/h5-11H,1-4H3/i1D3,11D
InChIKeyBAFYVODPFOQHEU-RRRGEQHMSA-N
MW372.43 g/mol
LogP6.06
Rot. Bonds1

About 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 159384942) has the molecular formula C22H19F3N2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID159384942
Molecular FormulaC22H19F3N2
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILES[2H]c1nc2c3ccccc3c3c(C([2H])([2H])[2H])ccc4c3n2c1C(C)(C(F)(F)F)C4(C)C
InChIInChI=1S/C22H19F3N2/c1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25/h5-11H,1-4H3/i1D3,11D
InChIKeyBAFYVODPFOQHEU-RRRGEQHMSA-N
XLogP6.06
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene with MolForge

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Related Compounds

10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 140855449
10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 140855336
12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene
CID 140855399
CID 169309426
CID 169309426
6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 161376676
CID 156667274
CID 156667274
10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118933114
CID 176650160
CID 176650160
5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
CID 159313757
10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118933101
3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
CID 159202397
12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118915726

Frequently Asked Questions

What is the IUPAC name of 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 159384942) is 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is [2H]c1nc2c3ccccc3c3c(C([2H])([2H])[2H])ccc4c3n2c1C(C)(C(F)(F)F)C4(C)C.
What is the InChIKey of 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is BAFYVODPFOQHEU-RRRGEQHMSA-N. The full InChI is InChI=1S/C22H19F3N2/c1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25/h5-11H,1-4H3/i1D3,11D.
What are the key properties of 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 372.43 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 159384942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).