4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C26H27FN6O2 — CID 86279161

IUPAC4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(=O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(C)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
InChIInChI=1S/C26H27FN6O2/c1-15-12-19(10-11-20(15)27)28-22-21-23(32-14-26(3,4)29-25(32)31(5)24(21)35)30-33(22)13-17-6-8-18(9-7-17)16(2)34/h6-12,28H,13-14H2,1-5H3
InChIKeyKQMWFBJUYHOBDC-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.37
Rot. Bonds5

About 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 86279161) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID86279161
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(=O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(C)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
InChIInChI=1S/C26H27FN6O2/c1-15-12-19(10-11-20(15)27)28-22-21-23(32-14-26(3,4)29-25(32)31(5)24(21)35)30-33(22)13-17-6-8-18(9-7-17)16(2)34/h6-12,28H,13-14H2,1-5H3
InChIKeyKQMWFBJUYHOBDC-UHFFFAOYSA-N
XLogP4.37
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 86279161) is 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CC(=O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(C)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.
What is the InChIKey of 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is KQMWFBJUYHOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-15-12-19(10-11-20(15)27)28-22-21-23(32-14-26(3,4)29-25(32)31(5)24(21)35)30-33(22)13-17-6-8-18(9-7-17)16(2)34/h6-12,28H,13-14H2,1-5H3.
What are the key properties of 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 474.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetylphenyl)methyl]-5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 86279161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).