11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C22H17FN6O2 — CID 71523883

IUPAC11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCOc1ccc(Cn2c3ncnc4c(ncn4Cc4ccc(F)cc4)c-3nc2=O)cc1
InChIInChI=1S/C22H17FN6O2/c1-31-17-8-4-15(5-9-17)11-29-21-19(27-22(29)30)18-20(24-12-25-21)28(13-26-18)10-14-2-6-16(23)7-3-14/h2-9,12-13H,10-11H2,1H3
InChIKeyZJDPGXGBKXOYGY-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.73
Rot. Bonds5

About 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 71523883) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

Compound Name11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
PubChem CID71523883
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCOc1ccc(Cn2c3ncnc4c(ncn4Cc4ccc(F)cc4)c-3nc2=O)cc1
InChIInChI=1S/C22H17FN6O2/c1-31-17-8-4-15(5-9-17)11-29-21-19(27-22(29)30)18-20(24-12-25-21)28(13-26-18)10-14-2-6-16(23)7-3-14/h2-9,12-13H,10-11H2,1H3
InChIKeyZJDPGXGBKXOYGY-UHFFFAOYSA-N
XLogP2.73
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The IUPAC name of 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 71523883) is 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.
What is the SMILES notation for 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The canonical SMILES for 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is COc1ccc(Cn2c3ncnc4c(ncn4Cc4ccc(F)cc4)c-3nc2=O)cc1.
What is the InChIKey of 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The InChIKey is ZJDPGXGBKXOYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-31-17-8-4-15(5-9-17)11-29-21-19(27-22(29)30)18-20(24-12-25-21)28(13-26-18)10-14-2-6-16(23)7-3-14/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 416.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 71523883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).