(11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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

C57H51FN14O2 — CID 156576522

IUPAC(11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccc(F)c(-c3cccc(-c4ccc(Cn5nc6c(c5Nc5ccccc5)C(=O)N(C)C5=N[C@@H]7CCC[C@@H]7N56)cc4)n3)c2)N2CC(C)(C)N=C12
InChIInChI=1S/C57H51FN14O2/c1-57(2)33-69-51-47(53(73)68(4)56(69)64-57)49(70(65-51)31-34-19-23-36(24-20-34)42-14-8-9-29-59-42)61-39-27-28-41(58)40(30-39)44-16-10-15-43(62-44)37-25-21-35(22-26-37)32-71-50(60-38-12-6-5-7-13-38)48-52(66-71)72-46-18-11-17-45(46)63-55(72)67(3)54(48)74/h5-10,12-16,19-30,45-46,60-61H,11,17-18,31-33H2,1-4H3/t45-,46+/m1/s1
InChIKeyMNFANYSXAGTVTP-LYINUXIMSA-N
MW983.13 g/mol
LogP9.82
Rot. Bonds11

About (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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 (PubChem CID 156576522) has the molecular formula C57H51FN14O2 and a molecular weight of 983.13 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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.

Molecular Properties

Compound Name(11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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
PubChem CID156576522
Molecular FormulaC57H51FN14O2
Molecular Weight983.13 g/mol
Exact Mass982.43
IUPAC Name(11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccc(F)c(-c3cccc(-c4ccc(Cn5nc6c(c5Nc5ccccc5)C(=O)N(C)C5=N[C@@H]7CCC[C@@H]7N56)cc4)n3)c2)N2CC(C)(C)N=C12
InChIInChI=1S/C57H51FN14O2/c1-57(2)33-69-51-47(53(73)68(4)56(69)64-57)49(70(65-51)31-34-19-23-36(24-20-34)42-14-8-9-29-59-42)61-39-27-28-41(58)40(30-39)44-16-10-15-43(62-44)37-25-21-35(22-26-37)32-71-50(60-38-12-6-5-7-13-38)48-52(66-71)72-46-18-11-17-45(46)63-55(72)67(3)54(48)74/h5-10,12-16,19-30,45-46,60-61H,11,17-18,31-33H2,1-4H3/t45-,46+/m1/s1
InChIKeyMNFANYSXAGTVTP-LYINUXIMSA-N
XLogP9.82
TPSA157.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.13
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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?
The IUPAC name of (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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 (CID 156576522) is (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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.
What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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?
The canonical SMILES for (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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 is CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccc(F)c(-c3cccc(-c4ccc(Cn5nc6c(c5Nc5ccccc5)C(=O)N(C)C5=N[C@@H]7CCC[C@@H]7N56)cc4)n3)c2)N2CC(C)(C)N=C12.
What is the InChIKey of (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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?
The InChIKey is MNFANYSXAGTVTP-LYINUXIMSA-N. The full InChI is InChI=1S/C57H51FN14O2/c1-57(2)33-69-51-47(53(73)68(4)56(69)64-57)49(70(65-51)31-34-19-23-36(24-20-34)42-14-8-9-29-59-42)61-39-27-28-41(58)40(30-39)44-16-10-15-43(62-44)37-25-21-35(22-26-37)32-71-50(60-38-12-6-5-7-13-38)48-52(66-71)72-46-18-11-17-45(46)63-55(72)67(3)54(48)74/h5-10,12-16,19-30,45-46,60-61H,11,17-18,31-33H2,1-4H3/t45-,46+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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 has a molecular weight of 983.13 g/mol, XLogP of 9.82, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-4-[[4-[6-[2-fluoro-5-[[8,11,11-trimethyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-yl]amino]phenyl]-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 is sourced from PubChem (CID 156576522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).