4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one

C27H19ClFN3O — CID 78322388

IUPAC4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
SMILESCn1cc2c3c(c[nH]c(=O)c31)C(c1ccccc1)N(c1ccc(F)cc1)c1ccc(Cl)cc1-2
InChIInChI=1S/C27H19ClFN3O/c1-31-15-22-20-13-17(28)7-12-23(20)32(19-10-8-18(29)9-11-19)25(16-5-3-2-4-6-16)21-14-30-27(33)26(31)24(21)22/h2-15,25H,1H3,(H,30,33)
InChIKeyRUGFSNXAERHPPZ-UHFFFAOYSA-N
MW455.92 g/mol
LogP6.57
Rot. Bonds2

About 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one

4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one (PubChem CID 78322388) has the molecular formula C27H19ClFN3O and a molecular weight of 455.92 g/mol. Its IUPAC name is 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one.

Molecular Properties

Compound Name4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
PubChem CID78322388
Molecular FormulaC27H19ClFN3O
Molecular Weight455.92 g/mol
Exact Mass455.12
IUPAC Name4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
SMILESCn1cc2c3c(c[nH]c(=O)c31)C(c1ccccc1)N(c1ccc(F)cc1)c1ccc(Cl)cc1-2
InChIInChI=1S/C27H19ClFN3O/c1-31-15-22-20-13-17(28)7-12-23(20)32(19-10-8-18(29)9-11-19)25(16-5-3-2-4-6-16)21-14-30-27(33)26(31)24(21)22/h2-15,25H,1H3,(H,30,33)
InChIKeyRUGFSNXAERHPPZ-UHFFFAOYSA-N
XLogP6.57
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The IUPAC name of 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one (CID 78322388) is 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one.
What is the SMILES notation for 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The canonical SMILES for 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one is Cn1cc2c3c(c[nH]c(=O)c31)C(c1ccccc1)N(c1ccc(F)cc1)c1ccc(Cl)cc1-2.
What is the InChIKey of 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The InChIKey is RUGFSNXAERHPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O/c1-31-15-22-20-13-17(28)7-12-23(20)32(19-10-8-18(29)9-11-19)25(16-5-3-2-4-6-16)21-14-30-27(33)26(31)24(21)22/h2-15,25H,1H3,(H,30,33).
What are the key properties of 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one has a molecular weight of 455.92 g/mol, XLogP of 6.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one is sourced from PubChem (CID 78322388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).