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

C50H47F3N12O4 — CID 158153902

IUPAC4-[[(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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C25H23F3N6O.C25H24N6O3/c1-32-23(35)20-21(29-17-6-3-2-4-7-17)33(14-15-10-12-16(13-11-15)25(26,27)28)31-22(20)34-19-9-5-8-18(19)30-24(32)34;1-29-23(32)20-21(26-17-6-3-2-4-7-17)30(14-15-10-12-16(13-11-15)24(33)34)28-22(20)31-19-9-5-8-18(19)27-25(29)31/h2-4,6-7,10-13,18-19,29H,5,8-9,14H2,1H3;2-4,6-7,10-13,18-19,26H,5,8-9,14H2,1H3,(H,33,34)/t2*18-,19+/m11/s1
InChIKeyFVLKLCONUBWDJR-CBCBGTBKSA-N
MW937.00 g/mol
LogP8.43
Rot. Bonds9

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

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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 158153902) has the molecular formula C50H47F3N12O4 and a molecular weight of 937.00 g/mol. Its IUPAC name is 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name4-[[(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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID158153902
Molecular FormulaC50H47F3N12O4
Molecular Weight937.00 g/mol
Exact Mass936.38
IUPAC Name4-[[(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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C25H23F3N6O.C25H24N6O3/c1-32-23(35)20-21(29-17-6-3-2-4-7-17)33(14-15-10-12-16(13-11-15)25(26,27)28)31-22(20)34-19-9-5-8-18(19)30-24(32)34;1-29-23(32)20-21(26-17-6-3-2-4-7-17)30(14-15-10-12-16(13-11-15)24(33)34)28-22(20)31-19-9-5-8-18(19)27-25(29)31/h2-4,6-7,10-13,18-19,29H,5,8-9,14H2,1H3;2-4,6-7,10-13,18-19,26H,5,8-9,14H2,1H3,(H,33,34)/t2*18-,19+/m11/s1
InChIKeyFVLKLCONUBWDJR-CBCBGTBKSA-N
XLogP8.43
TPSA168.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.00
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

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Related Compounds

5-[3-[2-[4-[[5-(3,4-Difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-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
CID 126704023
3-[5-[[(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]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid
CID 129057691
[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
(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 157495937
(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide
CID 158578073
(2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide
CID 159308744
(11R,15S)-5-anilino-4-(cyclopentylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
CID 160371363
methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 160540056
(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]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)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
CID 161505826
(11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide
CID 162095977
(11R,15S)-5-anilino-12-[2-[4-[2-[(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]ethyl]phenyl]-2-oxoethyl]-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 162558154
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]benzoic acid
CID 42640623

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 158153902) is 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is FVLKLCONUBWDJR-CBCBGTBKSA-N. The full InChI is InChI=1S/C25H23F3N6O.C25H24N6O3/c1-32-23(35)20-21(29-17-6-3-2-4-7-17)33(14-15-10-12-16(13-11-15)25(26,27)28)31-22(20)34-19-9-5-8-18(19)30-24(32)34;1-29-23(32)20-21(26-17-6-3-2-4-7-17)30(14-15-10-12-16(13-11-15)24(33)34)28-22(20)31-19-9-5-8-18(19)27-25(29)31/h2-4,6-7,10-13,18-19,29H,5,8-9,14H2,1H3;2-4,6-7,10-13,18-19,26H,5,8-9,14H2,1H3,(H,33,34)/t2*18-,19+/m11/s1.
What are the key properties of 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 937.00 g/mol, XLogP of 8.43, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid;(11R,15S)-5-anilino-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 158153902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).