7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

C22H23F3N4O — CID 135961207

IUPAC7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESCC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C(F)(F)F
InChIInChI=1S/C22H23F3N4O/c1-10(2)29-16-8-13-11-6-5-7-12-18(27-28-19(12)22(23,24)25)17(11)26-15(13)9-14(16)21(3,4)20(29)30/h8-10,26H,5-7H2,1-4H3,(H,27,28)
InChIKeyWOYCOCLUJBIKAY-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.10
Rot. Bonds1

About 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (PubChem CID 135961207) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.

Molecular Properties

Compound Name7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
PubChem CID135961207
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESCC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C(F)(F)F
InChIInChI=1S/C22H23F3N4O/c1-10(2)29-16-8-13-11-6-5-7-12-18(27-28-19(12)22(23,24)25)17(11)26-15(13)9-14(16)21(3,4)20(29)30/h8-10,26H,5-7H2,1-4H3,(H,27,28)
InChIKeyWOYCOCLUJBIKAY-UHFFFAOYSA-N
XLogP5.10
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.10
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-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The IUPAC name of 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (CID 135961207) is 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.
What is the SMILES notation for 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The canonical SMILES for 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is CC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C(F)(F)F.
What is the InChIKey of 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The InChIKey is WOYCOCLUJBIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-10(2)29-16-8-13-11-6-5-7-12-18(27-28-19(12)22(23,24)25)17(11)26-15(13)9-14(16)21(3,4)20(29)30/h8-10,26H,5-7H2,1-4H3,(H,27,28).
What are the key properties of 7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one has a molecular weight of 416.45 g/mol, XLogP of 5.10, 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-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is sourced from PubChem (CID 135961207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).