2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide

C23H18ClFN4O2 — CID 118725544

IUPAC2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClFN4O2/c24-17-5-3-16(4-6-17)23-20-14-26-10-9-19(20)21(30)28(23)11-12-29(23)22(31)27-13-15-1-7-18(25)8-2-15/h1-10,14H,11-13H2,(H,27,31)
InChIKeyUYVUPALZJGADAQ-UHFFFAOYSA-N
MW436.87 g/mol
LogP3.76
Rot. Bonds3

About 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide

2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide (PubChem CID 118725544) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide
PubChem CID118725544
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClFN4O2/c24-17-5-3-16(4-6-17)23-20-14-26-10-9-19(20)21(30)28(23)11-12-29(23)22(31)27-13-15-1-7-18(25)8-2-15/h1-10,14H,11-13H2,(H,27,31)
InChIKeyUYVUPALZJGADAQ-UHFFFAOYSA-N
XLogP3.76
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide (CID 118725544) is 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide is O=C(NCc1ccc(F)cc1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide?
The InChIKey is UYVUPALZJGADAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c24-17-5-3-16(4-6-17)23-20-14-26-10-9-19(20)21(30)28(23)11-12-29(23)22(31)27-13-15-1-7-18(25)8-2-15/h1-10,14H,11-13H2,(H,27,31).
What are the key properties of 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide?
2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide has a molecular weight of 436.87 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide is sourced from PubChem (CID 118725544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).