8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

C23H19ClFN5O — CID 89342739

IUPAC8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
SMILESCOc1ccc2c(n1)CN(Cl)Cc1nnc(-c3ccc(-c4ccc(F)cc4C)cc3)n1-2
InChIInChI=1S/C23H19ClFN5O/c1-14-11-17(25)7-8-18(14)15-3-5-16(6-4-15)23-28-27-21-13-29(24)12-19-20(30(21)23)9-10-22(26-19)31-2/h3-11H,12-13H2,1-2H3
InChIKeyASLPKZTVENAEMO-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.92
Rot. Bonds3

About 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene (PubChem CID 89342739) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene.

Molecular Properties

Compound Name8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
PubChem CID89342739
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
SMILESCOc1ccc2c(n1)CN(Cl)Cc1nnc(-c3ccc(-c4ccc(F)cc4C)cc3)n1-2
InChIInChI=1S/C23H19ClFN5O/c1-14-11-17(25)7-8-18(14)15-3-5-16(6-4-15)23-28-27-21-13-29(24)12-19-20(30(21)23)9-10-22(26-19)31-2/h3-11H,12-13H2,1-2H3
InChIKeyASLPKZTVENAEMO-UHFFFAOYSA-N
XLogP4.92
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene 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 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The IUPAC name of 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene (CID 89342739) is 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene.
What is the SMILES notation for 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The canonical SMILES for 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene is COc1ccc2c(n1)CN(Cl)Cc1nnc(-c3ccc(-c4ccc(F)cc4C)cc3)n1-2.
What is the InChIKey of 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The InChIKey is ASLPKZTVENAEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c1-14-11-17(25)7-8-18(14)15-3-5-16(6-4-15)23-28-27-21-13-29(24)12-19-20(30(21)23)9-10-22(26-19)31-2/h3-11H,12-13H2,1-2H3.
What are the key properties of 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene has a molecular weight of 435.89 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[4-(4-fluoro-2-methylphenyl)phenyl]-12-methoxy-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene is sourced from PubChem (CID 89342739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).