[3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate

C50H45F3N12O4 — CID 138625369

IUPAC[3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)Oc4cccc(Nc5c6c(nn5Cc5ccc(C(F)(F)F)cc5)N5C(=N[C@@H]7CCC[C@@H]75)N(C)C6=O)c4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C50H45F3N12O4/c1-60-45(66)39-41(54-32-9-4-3-5-10-32)62(58-43(39)64-37-15-7-13-35(37)56-48(60)64)26-28-17-21-30(22-18-28)47(68)69-34-12-6-11-33(25-34)55-42-40-44(59-63(42)27-29-19-23-31(24-20-29)50(51,52)53)65-38-16-8-14-36(38)57-49(65)61(2)46(40)67/h3-6,9-12,17-25,35-38,54-55H,7-8,13-16,26-27H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKeyZNEFKGZWQXYQKT-RNATXAOGSA-N
MW934.98 g/mol
LogP8.27
Rot. Bonds10

About [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate

[3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate (PubChem CID 138625369) has the molecular formula C50H45F3N12O4 and a molecular weight of 934.98 g/mol. Its IUPAC name is [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate.

Molecular Properties

Compound Name[3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate
PubChem CID138625369
Molecular FormulaC50H45F3N12O4
Molecular Weight934.98 g/mol
Exact Mass934.36
IUPAC Name[3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)Oc4cccc(Nc5c6c(nn5Cc5ccc(C(F)(F)F)cc5)N5C(=N[C@@H]7CCC[C@@H]75)N(C)C6=O)c4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C50H45F3N12O4/c1-60-45(66)39-41(54-32-9-4-3-5-10-32)62(58-43(39)64-37-15-7-13-35(37)56-48(60)64)26-28-17-21-30(22-18-28)47(68)69-34-12-6-11-33(25-34)55-42-40-44(59-63(42)27-29-19-23-31(24-20-29)50(51,52)53)65-38-16-8-14-36(38)57-49(65)61(2)46(40)67/h3-6,9-12,17-25,35-38,54-55H,7-8,13-16,26-27H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKeyZNEFKGZWQXYQKT-RNATXAOGSA-N
XLogP8.27
TPSA157.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.98
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate?
The IUPAC name of [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate (CID 138625369) is [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate.
What is the SMILES notation for [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate?
The canonical SMILES for [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate is CN1C(=O)c2c(nn(Cc3ccc(C(=O)Oc4cccc(Nc5c6c(nn5Cc5ccc(C(F)(F)F)cc5)N5C(=N[C@@H]7CCC[C@@H]75)N(C)C6=O)c4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate?
The InChIKey is ZNEFKGZWQXYQKT-RNATXAOGSA-N. The full InChI is InChI=1S/C50H45F3N12O4/c1-60-45(66)39-41(54-32-9-4-3-5-10-32)62(58-43(39)64-37-15-7-13-35(37)56-48(60)64)26-28-17-21-30(22-18-28)47(68)69-34-12-6-11-33(25-34)55-42-40-44(59-63(42)27-29-19-23-31(24-20-29)50(51,52)53)65-38-16-8-14-36(38)57-49(65)61(2)46(40)67/h3-6,9-12,17-25,35-38,54-55H,7-8,13-16,26-27H2,1-2H3/t35-,36-,37+,38+/m1/s1.
What are the key properties of [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate?
[3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate has a molecular weight of 934.98 g/mol, XLogP of 8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(11R,15S)-8-methyl-7-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl] 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate is sourced from PubChem (CID 138625369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).