6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one

C19H9F3N2O — CID 13206183

IUPAC6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
SMILESO=c1c2cccc3cccc(c32)c2nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C19H9F3N2O/c20-19(21,22)11-7-8-15-14(9-11)23-17-12-5-1-3-10-4-2-6-13(16(10)12)18(25)24(15)17/h1-9H
InChIKeyXOWRWAIJKAFPGG-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.61
Rot. Bonds

About 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one

6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one (PubChem CID 13206183) has the molecular formula C19H9F3N2O and a molecular weight of 338.29 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
PubChem CID13206183
Molecular FormulaC19H9F3N2O
Molecular Weight338.29 g/mol
Exact Mass338.07
IUPAC Name6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
SMILESO=c1c2cccc3cccc(c32)c2nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C19H9F3N2O/c20-19(21,22)11-7-8-15-14(9-11)23-17-12-5-1-3-10-4-2-6-13(16(10)12)18(25)24(15)17/h1-9H
InChIKeyXOWRWAIJKAFPGG-UHFFFAOYSA-N
XLogP4.61
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one (CID 13206183) is 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one is O=c1c2cccc3cccc(c32)c2nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The InChIKey is XOWRWAIJKAFPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N2O/c20-19(21,22)11-7-8-15-14(9-11)23-17-12-5-1-3-10-4-2-6-13(16(10)12)18(25)24(15)17/h1-9H.
What are the key properties of 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one has a molecular weight of 338.29 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 13206183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).