7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C20H19F3N4O — CID 135961200

IUPAC7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C20H19F3N4O/c1-19(2)13-7-14-12(6-15(13)27(18(19)28)9-20(21,22)23)11-5-3-4-10-8-24-26-16(10)17(11)25-14/h6-8,25H,3-5,9H2,1-2H3,(H,24,26)
InChIKeySOGJEMRFZYDVMO-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.23
Rot. Bonds1

About 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 135961200) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID135961200
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C20H19F3N4O/c1-19(2)13-7-14-12(6-15(13)27(18(19)28)9-20(21,22)23)11-5-3-4-10-8-24-26-16(10)17(11)25-14/h6-8,25H,3-5,9H2,1-2H3,(H,24,26)
InChIKeySOGJEMRFZYDVMO-UHFFFAOYSA-N
XLogP4.23
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 135961200) is 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CC1(C)C(=O)N(CC(F)(F)F)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is SOGJEMRFZYDVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-19(2)13-7-14-12(6-15(13)27(18(19)28)9-20(21,22)23)11-5-3-4-10-8-24-26-16(10)17(11)25-14/h6-8,25H,3-5,9H2,1-2H3,(H,24,26).
What are the key properties of 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 388.39 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 135961200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).