7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C18H12ClF3N4O — CID 86630790

IUPAC7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(Cl)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C18H12ClF3N4O/c1-9-5-3-4-6-10(9)16-25-14(18(20,21)22)13-15(19)23-11-7-8-12(27-2)24-17(11)26(13)16/h3-8H,1-2H3
InChIKeyBVDPAQLGKZSOKD-UHFFFAOYSA-N
MW392.77 g/mol
LogP4.93
Rot. Bonds2

About 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 86630790) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID86630790
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(Cl)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C18H12ClF3N4O/c1-9-5-3-4-6-10(9)16-25-14(18(20,21)22)13-15(19)23-11-7-8-12(27-2)24-17(11)26(13)16/h3-8H,1-2H3
InChIKeyBVDPAQLGKZSOKD-UHFFFAOYSA-N
XLogP4.93
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide
CID 42629825
3-(2-chloro-5-fluorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648584
12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42630063
7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831367
7-chloro-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831366
3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629470
3-(2-chloro-4-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648496
5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 87623768
12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 68919274
7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110173700
12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629948
7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831670

Frequently Asked Questions

What is the IUPAC name of 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 86630790) is 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(Cl)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1.
What is the InChIKey of 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is BVDPAQLGKZSOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c1-9-5-3-4-6-10(9)16-25-14(18(20,21)22)13-15(19)23-11-7-8-12(27-2)24-17(11)26(13)16/h3-8H,1-2H3.
What are the key properties of 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 392.77 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 86630790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).