(11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

C26H22F4N6O2 — CID 42639646

IUPAC(11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(=O)C(F)(F)F)c(F)c3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C26H22F4N6O2/c1-34-24(38)20-22(31-15-6-3-2-4-7-15)33-35(23(20)36-19-9-5-8-18(19)32-25(34)36)13-14-10-11-16(17(27)12-14)21(37)26(28,29)30/h2-4,6-7,10-12,18-19H,5,8-9,13H2,1H3,(H,31,33)/t18-,19+/m1/s1
InChIKeySZNSGBZEURXPQO-MOPGFXCFSA-N
MW526.49 g/mol
LogP4.74
Rot. Bonds5

About (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

(11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (PubChem CID 42639646) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
PubChem CID42639646
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name(11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(=O)C(F)(F)F)c(F)c3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C26H22F4N6O2/c1-34-24(38)20-22(31-15-6-3-2-4-7-15)33-35(23(20)36-19-9-5-8-18(19)32-25(34)36)13-14-10-11-16(17(27)12-14)21(37)26(28,29)30/h2-4,6-7,10-12,18-19H,5,8-9,13H2,1H3,(H,31,33)/t18-,19+/m1/s1
InChIKeySZNSGBZEURXPQO-MOPGFXCFSA-N
XLogP4.74
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The IUPAC name of (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (CID 42639646) is (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(=O)C(F)(F)F)c(F)c3)c2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The InChIKey is SZNSGBZEURXPQO-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-34-24(38)20-22(31-15-6-3-2-4-7-15)33-35(23(20)36-19-9-5-8-18(19)32-25(34)36)13-14-10-11-16(17(27)12-14)21(37)26(28,29)30/h2-4,6-7,10-12,18-19H,5,8-9,13H2,1H3,(H,31,33)/t18-,19+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
(11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one has a molecular weight of 526.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-3-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is sourced from PubChem (CID 42639646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).