5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane

C105H113F5N24O5 — CID 158526960

About 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane

5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane (PubChem CID 158526960) has the molecular formula C105H113F5N24O5 and a molecular weight of 1886.21 g/mol. Its IUPAC name is 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane.

Molecular Properties

• Compound Name: 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane
• PubChem CID: 158526960
• Molecular Formula: C105H113F5N24O5
• Molecular Weight: 1886.21 g/mol
• Exact Mass: 1884.92
• IUPAC Name: 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane
• SMILES: C.C=C(C)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(C)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.C=C(C)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(F)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.C=C(C)c1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.CC(O)c1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
• InChI: InChI=1S/C27H29FN6O.C26H26F2N6O.C26H27FN6O.C25H27FN6O2.CH4/c1-16(2)19-9-7-18(8-10-19)14-34-23(29-20-11-12-21(28)17(3)13-20)22-24(31-34)33-15-27(4,5)30-26(33)32(6)25(22)35;1-15(2)17-8-6-16(7-9-17)13-34-22(29-18-10-11-19(27)20(28)12-18)21-23(31-34)33-14-26(3,4)30-25(33)32(5)24(21)35;1-16(2)18-8-6-17(7-9-18)14-33-22(28-20-12-10-19(27)11-13-20)21-23(30-33)32-15-26(3,4)29-25(32)31(5)24(21)34;1-15(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;/h7-13,29H,1,14-15H2,2-6H3;6-12,29H,1,13-14H2,2-5H3;6-13,28H,1,14-15H2,2-5H3;5-12,15,27,33H,13-14H2,1-4H3;1H4
• InChIKey: HMWZYNMGPQNZFB-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 283.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.21
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane?

The IUPAC name of 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane (CID 158526960) is 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane.

What is the SMILES notation for 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane?

The canonical SMILES for 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane is C.C=C(C)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(C)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.C=C(C)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(F)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.C=C(C)c1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.CC(O)c1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.

What is the InChIKey of 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane?

The InChIKey is HMWZYNMGPQNZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O.C26H26F2N6O.C26H27FN6O.C25H27FN6O2.CH4/c1-16(2)19-9-7-18(8-10-19)14-34-23(29-20-11-12-21(28)17(3)13-20)22-24(31-34)33-15-27(4,5)30-26(33)32(6)25(22)35;1-15(2)17-8-6-16(7-9-17)13-34-22(29-18-10-11-19(27)20(28)12-18)21-23(31-34)33-14-26(3,4)30-25(33)32(5)24(21)35;1-16(2)18-8-6-17(7-9-18)14-33-22(28-20-12-10-19(27)11-13-20)21-23(30-33)32-15-26(3,4)29-25(32)31(5)24(21)34;1-15(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;/h7-13,29H,1,14-15H2,2-6H3;6-12,29H,1,13-14H2,2-5H3;6-13,28H,1,14-15H2,2-5H3;5-12,15,27,33H,13-14H2,1-4H3;1H4.

What are the key properties of 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane?

5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane has a molecular weight of 1886.21 g/mol, XLogP of 19.65, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-difluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoro-3-methylanilino)-8,11,11-trimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane is sourced from PubChem (CID 158526960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).