N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C19H16F2N4OS — CID 166634875

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(OC(F)F)cc3)ncnc12
InChIInChI=1S/C19H16F2N4OS/c1-10-7-11(2)25-18-14(10)15-16(27-18)17(24-9-23-15)22-8-12-3-5-13(6-4-12)26-19(20)21/h3-7,9,19H,8H2,1-2H3,(H,22,23,24)
InChIKeyAOKUPAOARJYWMG-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.07
Rot. Bonds5

About N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 166634875) has the molecular formula C19H16F2N4OS and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID166634875
Molecular FormulaC19H16F2N4OS
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(OC(F)F)cc3)ncnc12
InChIInChI=1S/C19H16F2N4OS/c1-10-7-11(2)25-18-14(10)15-16(27-18)17(24-9-23-15)22-8-12-3-5-13(6-4-12)26-19(20)21/h3-7,9,19H,8H2,1-2H3,(H,22,23,24)
InChIKeyAOKUPAOARJYWMG-UHFFFAOYSA-N
XLogP5.07
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 166634875) is N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Cc1cc(C)c2c(n1)sc1c(NCc3ccc(OC(F)F)cc3)ncnc12.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is AOKUPAOARJYWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4OS/c1-10-7-11(2)25-18-14(10)15-16(27-18)17(24-9-23-15)22-8-12-3-5-13(6-4-12)26-19(20)21/h3-7,9,19H,8H2,1-2H3,(H,22,23,24).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 386.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 166634875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).