3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C16H9ClF3N5O — CID 118736441

IUPAC3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2ccncc2n2c(-c3cc(OC(F)(F)F)ccc3Cl)nnc12
InChIInChI=1S/C16H9ClF3N5O/c1-8-14-23-24-15(25(14)13-7-21-5-4-12(13)22-8)10-6-9(2-3-11(10)17)26-16(18,19)20/h2-7H,1H3
InChIKeyLKBVNJHZZJQSPX-UHFFFAOYSA-N
MW379.73 g/mol
LogP4.20
Rot. Bonds2

About 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118736441) has the molecular formula C16H9ClF3N5O and a molecular weight of 379.73 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118736441
Molecular FormulaC16H9ClF3N5O
Molecular Weight379.73 g/mol
Exact Mass379.04
IUPAC Name3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2ccncc2n2c(-c3cc(OC(F)(F)F)ccc3Cl)nnc12
InChIInChI=1S/C16H9ClF3N5O/c1-8-14-23-24-15(25(14)13-7-21-5-4-12(13)22-8)10-6-9(2-3-11(10)17)26-16(18,19)20/h2-7H,1H3
InChIKeyLKBVNJHZZJQSPX-UHFFFAOYSA-N
XLogP4.20
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118736441) is 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1nc2ccncc2n2c(-c3cc(OC(F)(F)F)ccc3Cl)nnc12.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is LKBVNJHZZJQSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5O/c1-8-14-23-24-15(25(14)13-7-21-5-4-12(13)22-8)10-6-9(2-3-11(10)17)26-16(18,19)20/h2-7H,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 379.73 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118736441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).