11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H6Cl2F3N5O — CID 43864349

IUPAC11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H6Cl2F3N5O/c16-9-2-1-7(5-10(9)17)24-4-3-11-8(12(24)26)6-21-14-22-13(15(18,19)20)23-25(11)14/h1-6H
InChIKeyDIDDBVLFZBVEOC-UHFFFAOYSA-N
MW400.15 g/mol
LogP3.75
Rot. Bonds1

About 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864349) has the molecular formula C15H6Cl2F3N5O and a molecular weight of 400.15 g/mol. Its IUPAC name is 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864349
Molecular FormulaC15H6Cl2F3N5O
Molecular Weight400.15 g/mol
Exact Mass398.99
IUPAC Name11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H6Cl2F3N5O/c16-9-2-1-7(5-10(9)17)24-4-3-11-8(12(24)26)6-21-14-22-13(15(18,19)20)23-25(11)14/h1-6H
InChIKeyDIDDBVLFZBVEOC-UHFFFAOYSA-N
XLogP3.75
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864349) is 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is DIDDBVLFZBVEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2F3N5O/c16-9-2-1-7(5-10(9)17)24-4-3-11-8(12(24)26)6-21-14-22-13(15(18,19)20)23-25(11)14/h1-6H.
What are the key properties of 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 400.15 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 43864349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).