N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C38H31F3N8O — CID 123194403

IUPACN-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCc1ccc(Nc2ccc3c4cnccc4n(Cc4nccc5c4c4ccc(Nc6cccc(C(F)F)c6)nc4n5C)c3n2)cc1OCCF
InChIInChI=1S/C38H31F3N8O/c1-22-6-7-25(19-32(22)50-17-14-39)45-34-10-8-26-28-20-42-15-12-30(28)49(38(26)47-34)21-29-35-27-9-11-33(44-24-5-3-4-23(18-24)36(40)41)46-37(27)48(2)31(35)13-16-43-29/h3-13,15-16,18-20,36H,14,17,21H2,1-2H3,(H,44,46)(H,45,47)
InChIKeyDMNBAZMRLGUEDY-UHFFFAOYSA-N
MW672.72 g/mol
LogP9.15
Rot. Bonds10

About N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 123194403) has the molecular formula C38H31F3N8O and a molecular weight of 672.72 g/mol. Its IUPAC name is N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

Compound NameN-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID123194403
Molecular FormulaC38H31F3N8O
Molecular Weight672.72 g/mol
Exact Mass672.26
IUPAC NameN-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCc1ccc(Nc2ccc3c4cnccc4n(Cc4nccc5c4c4ccc(Nc6cccc(C(F)F)c6)nc4n5C)c3n2)cc1OCCF
InChIInChI=1S/C38H31F3N8O/c1-22-6-7-25(19-32(22)50-17-14-39)45-34-10-8-26-28-20-42-15-12-30(28)49(38(26)47-34)21-29-35-27-9-11-33(44-24-5-3-4-23(18-24)36(40)41)46-37(27)48(2)31(35)13-16-43-29/h3-13,15-16,18-20,36H,14,17,21H2,1-2H3,(H,44,46)(H,45,47)
InChIKeyDMNBAZMRLGUEDY-UHFFFAOYSA-N
XLogP9.15
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The IUPAC name of N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 123194403) is N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.
What is the SMILES notation for N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The canonical SMILES for N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is Cc1ccc(Nc2ccc3c4cnccc4n(Cc4nccc5c4c4ccc(Nc6cccc(C(F)F)c6)nc4n5C)c3n2)cc1OCCF.
What is the InChIKey of N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is DMNBAZMRLGUEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N8O/c1-22-6-7-25(19-32(22)50-17-14-39)45-34-10-8-26-28-20-42-15-12-30(28)49(38(26)47-34)21-29-35-27-9-11-33(44-24-5-3-4-23(18-24)36(40)41)46-37(27)48(2)31(35)13-16-43-29/h3-13,15-16,18-20,36H,14,17,21H2,1-2H3,(H,44,46)(H,45,47).
What are the key properties of N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 672.72 g/mol, XLogP of 9.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 123194403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).