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

C23H20FN5O — CID 58940661

IUPAC3-[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)CNCc1nnc(-c3ccc(-c4ccc(F)cc4C)cc3)n1-2
InChIInChI=1S/C23H20FN5O/c1-14-11-17(24)7-8-18(14)15-3-5-16(6-4-15)23-28-27-21-13-25-12-19-20(29(21)23)9-10-22(26-19)30-2/h3-11,25H,12-13H2,1-2H3
InChIKeyNASLSVPYSWJNOB-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.06
Rot. Bonds3

About 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

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 58940661) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 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 Name3-[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 CID58940661
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name3-[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)CNCc1nnc(-c3ccc(-c4ccc(F)cc4C)cc3)n1-2
InChIInChI=1S/C23H20FN5O/c1-14-11-17(24)7-8-18(14)15-3-5-16(6-4-15)23-28-27-21-13-25-12-19-20(29(21)23)9-10-22(26-19)30-2/h3-11,25H,12-13H2,1-2H3
InChIKeyNASLSVPYSWJNOB-UHFFFAOYSA-N
XLogP4.06
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 58940661) is 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 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 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)CNCc1nnc(-c3ccc(-c4ccc(F)cc4C)cc3)n1-2.
What is the InChIKey of 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 NASLSVPYSWJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-14-11-17(24)7-8-18(14)15-3-5-16(6-4-15)23-28-27-21-13-25-12-19-20(29(21)23)9-10-22(26-19)30-2/h3-11,25H,12-13H2,1-2H3.
What are the key properties of 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?
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 401.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58940661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).