4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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

C51H50F2N12O4 — CID 126514023

IUPAC4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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)c(CCC(=O)c4ccc(Cn5nc6c(c5Nc5ccc(F)cc5)C(=O)N(C)C5=NC(C)(C)CN56)cc4)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
InChIInChI=1S/C51H50F2N12O4/c1-29(66)32-12-8-30(9-13-32)25-65-43(41-45(59-65)63-28-51(4,5)57-49(63)61(7)47(41)69)55-37-21-22-38(53)34(24-37)16-23-39(67)33-14-10-31(11-15-33)26-64-42(54-36-19-17-35(52)18-20-36)40-44(58-64)62-27-50(2,3)56-48(62)60(6)46(40)68/h8-15,17-22,24,54-55H,16,23,25-28H2,1-7H3
InChIKeyXZWSNGIDRIZXMZ-UHFFFAOYSA-N
MW933.04 g/mol
LogP8.04
Rot. Bonds13

About 4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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 126514023) has the molecular formula C51H50F2N12O4 and a molecular weight of 933.04 g/mol. Its IUPAC name is 4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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 CID126514023
Molecular FormulaC51H50F2N12O4
Molecular Weight933.04 g/mol
Exact Mass932.40
IUPAC Name4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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)c(CCC(=O)c4ccc(Cn5nc6c(c5Nc5ccc(F)cc5)C(=O)N(C)C5=NC(C)(C)CN56)cc4)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
InChIInChI=1S/C51H50F2N12O4/c1-29(66)32-12-8-30(9-13-32)25-65-43(41-45(59-65)63-28-51(4,5)57-49(63)61(7)47(41)69)55-37-21-22-38(53)34(24-37)16-23-39(67)33-14-10-31(11-15-33)26-64-42(54-36-19-17-35(52)18-20-36)40-44(58-64)62-27-50(2,3)56-48(62)60(6)46(40)68/h8-15,17-22,24,54-55H,16,23,25-28H2,1-7H3
InChIKeyXZWSNGIDRIZXMZ-UHFFFAOYSA-N
XLogP8.04
TPSA165.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.04
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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 126514023) is 4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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)c(CCC(=O)c4ccc(Cn5nc6c(c5Nc5ccc(F)cc5)C(=O)N(C)C5=NC(C)(C)CN56)cc4)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.
What is the InChIKey of 4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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 XZWSNGIDRIZXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50F2N12O4/c1-29(66)32-12-8-30(9-13-32)25-65-43(41-45(59-65)63-28-51(4,5)57-49(63)61(7)47(41)69)55-37-21-22-38(53)34(24-37)16-23-39(67)33-14-10-31(11-15-33)26-64-42(54-36-19-17-35(52)18-20-36)40-44(58-64)62-27-50(2,3)56-48(62)60(6)46(40)68/h8-15,17-22,24,54-55H,16,23,25-28H2,1-7H3.
What are the key properties of 4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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 933.04 g/mol, XLogP of 8.04, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[5-[[4-[(4-acetylphenyl)methyl]-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]-2-fluorophenyl]propanoyl]phenyl]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 126514023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).