2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C22H17ClFN3O — CID 59025986

IUPAC2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C1c2ccncc2C2(c3ccc(Cl)cc3)N(Cc3ccc(F)cc3)CCN12
InChIInChI=1S/C22H17ClFN3O/c23-17-5-3-16(4-6-17)22-20-13-25-10-9-19(20)21(28)27(22)12-11-26(22)14-15-1-7-18(24)8-2-15/h1-10,13H,11-12,14H2
InChIKeyJKXWLLINPPALJI-UHFFFAOYSA-N
MW393.85 g/mol
LogP4.05
Rot. Bonds3

About 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025986) has the molecular formula C22H17ClFN3O and a molecular weight of 393.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025986
Molecular FormulaC22H17ClFN3O
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC Name2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C1c2ccncc2C2(c3ccc(Cl)cc3)N(Cc3ccc(F)cc3)CCN12
InChIInChI=1S/C22H17ClFN3O/c23-17-5-3-16(4-6-17)22-20-13-25-10-9-19(20)21(28)27(22)12-11-26(22)14-15-1-7-18(24)8-2-15/h1-10,13H,11-12,14H2
InChIKeyJKXWLLINPPALJI-UHFFFAOYSA-N
XLogP4.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025986) is 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C1c2ccncc2C2(c3ccc(Cl)cc3)N(Cc3ccc(F)cc3)CCN12.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is JKXWLLINPPALJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O/c23-17-5-3-16(4-6-17)22-20-13-25-10-9-19(20)21(28)27(22)12-11-26(22)14-15-1-7-18(24)8-2-15/h1-10,13H,11-12,14H2.
What are the key properties of 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 393.85 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 59025986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).