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

C25H25FN6O2 — CID 90409046

IUPAC4-[(4-acetylphenyl)methyl]-5-(4-fluoroanilino)-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)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
InChIInChI=1S/C25H25FN6O2/c1-15(33)17-7-5-16(6-8-17)13-32-21(27-19-11-9-18(26)10-12-19)20-22(29-32)31-14-25(2,3)28-24(31)30(4)23(20)34/h5-12,27H,13-14H2,1-4H3
InChIKeyRKEUHNQOPBPRQD-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.06
Rot. Bonds5

About 4-[(4-acetylphenyl)methyl]-5-(4-fluoroanilino)-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-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 90409046) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[(4-acetylphenyl)methyl]-5-(4-fluoroanilino)-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-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID90409046
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name4-[(4-acetylphenyl)methyl]-5-(4-fluoroanilino)-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)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
InChIInChI=1S/C25H25FN6O2/c1-15(33)17-7-5-16(6-8-17)13-32-21(27-19-11-9-18(26)10-12-19)20-22(29-32)31-14-25(2,3)28-24(31)30(4)23(20)34/h5-12,27H,13-14H2,1-4H3
InChIKeyRKEUHNQOPBPRQD-UHFFFAOYSA-N
XLogP4.06
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-acetylphenyl)methyl]-5-(4-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 90409046) is 4-[(4-acetylphenyl)methyl]-5-(4-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-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)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.
What is the InChIKey of 4-[(4-acetylphenyl)methyl]-5-(4-fluoroanilino)-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 RKEUHNQOPBPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-15(33)17-7-5-16(6-8-17)13-32-21(27-19-11-9-18(26)10-12-19)20-22(29-32)31-14-25(2,3)28-24(31)30(4)23(20)34/h5-12,27H,13-14H2,1-4H3.
What are the key properties of 4-[(4-acetylphenyl)methyl]-5-(4-fluoroanilino)-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-fluoroanilino)-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 460.51 g/mol, XLogP of 4.06, 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-fluoroanilino)-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 90409046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).