N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide

C25H23FN4O — CID 11690162

IUPACN-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCc3c([nH]c4cccnc34)C2c2cccc(F)c2)c1
InChIInChI=1S/C25H23FN4O/c1-15-11-16(2)13-19(12-15)28-25(31)30-10-8-20-22-21(7-4-9-27-22)29-23(20)24(30)17-5-3-6-18(26)14-17/h3-7,9,11-14,24,29H,8,10H2,1-2H3,(H,28,31)
InChIKeyUDNAPILCIRUEFP-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.50
Rot. Bonds2

About N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide

N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide (PubChem CID 11690162) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
PubChem CID11690162
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC NameN-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCc3c([nH]c4cccnc34)C2c2cccc(F)c2)c1
InChIInChI=1S/C25H23FN4O/c1-15-11-16(2)13-19(12-15)28-25(31)30-10-8-20-22-21(7-4-9-27-22)29-23(20)24(30)17-5-3-6-18(26)14-17/h3-7,9,11-14,24,29H,8,10H2,1-2H3,(H,28,31)
InChIKeyUDNAPILCIRUEFP-UHFFFAOYSA-N
XLogP5.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide (CID 11690162) is N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide is Cc1cc(C)cc(NC(=O)N2CCc3c([nH]c4cccnc34)C2c2cccc(F)c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide?
The InChIKey is UDNAPILCIRUEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-15-11-16(2)13-19(12-15)28-25(31)30-10-8-20-22-21(7-4-9-27-22)29-23(20)24(30)17-5-3-6-18(26)14-17/h3-7,9,11-14,24,29H,8,10H2,1-2H3,(H,28,31).
What are the key properties of N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide?
N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 5.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide is sourced from PubChem (CID 11690162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).