(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

C53H48F4N12O4 — CID 162558154

IUPAC(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
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(=O)C(F)(F)F)c(F)c3)c2N2C1=N[C@@H]1C(CC(=O)c3ccc(CCn4nc5c(c4Nc4ccccc4)C(=O)N(C)C4=N[C@@H]6CCC[C@@H]6N45)cc3)CC[C@@H]12
InChIInChI=1S/C53H48F4N12O4/c1-64-49(72)41-45(58-33-10-5-3-6-11-33)62-67(28-30-18-22-35(36(54)26-30)44(71)53(55,56)57)48(41)69-39-23-21-32(43(39)61-52(64)69)27-40(70)31-19-16-29(17-20-31)24-25-66-46(59-34-12-7-4-8-13-34)42-47(63-66)68-38-15-9-14-37(38)60-51(68)65(2)50(42)73/h3-8,10-13,16-20,22,26,32,37-39,43,59H,9,14-15,21,23-25,27-28H2,1-2H3,(H,58,62)/t32?,37-,38+,39+,43-/m1/s1
InChIKeyYZPDUBBGJULVTN-UOBXIQDGSA-N
MW993.04 g/mol
LogP8.61
Rot. Bonds13

About (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

(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 (PubChem CID 162558154) has the molecular formula C53H48F4N12O4 and a molecular weight of 993.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162558154
Molecular FormulaC53H48F4N12O4
Molecular Weight993.04 g/mol
Exact Mass992.39
IUPAC Name(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
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(=O)C(F)(F)F)c(F)c3)c2N2C1=N[C@@H]1C(CC(=O)c3ccc(CCn4nc5c(c4Nc4ccccc4)C(=O)N(C)C4=N[C@@H]6CCC[C@@H]6N45)cc3)CC[C@@H]12
InChIInChI=1S/C53H48F4N12O4/c1-64-49(72)41-45(58-33-10-5-3-6-11-33)62-67(28-30-18-22-35(36(54)26-30)44(71)53(55,56)57)48(41)69-39-23-21-32(43(39)61-52(64)69)27-40(70)31-19-16-29(17-20-31)24-25-66-46(59-34-12-7-4-8-13-34)42-47(63-66)68-38-15-9-14-37(38)60-51(68)65(2)50(42)73/h3-8,10-13,16-20,22,26,32,37-39,43,59H,9,14-15,21,23-25,27-28H2,1-2H3,(H,58,62)/t32?,37-,38+,39+,43-/m1/s1
InChIKeyYZPDUBBGJULVTN-UOBXIQDGSA-N
XLogP8.61
TPSA165.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.04
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(=O)C(F)(F)F)c(F)c3)c2N2C1=N[C@@H]1C(CC(=O)c3ccc(CCn4nc5c(c4Nc4ccccc4)C(=O)N(C)C4=N[C@@H]6CCC[C@@H]6N45)cc3)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is YZPDUBBGJULVTN-UOBXIQDGSA-N. The full InChI is InChI=1S/C53H48F4N12O4/c1-64-49(72)41-45(58-33-10-5-3-6-11-33)62-67(28-30-18-22-35(36(54)26-30)44(71)53(55,56)57)48(41)69-39-23-21-32(43(39)61-52(64)69)27-40(70)31-19-16-29(17-20-31)24-25-66-46(59-34-12-7-4-8-13-34)42-47(63-66)68-38-15-9-14-37(38)60-51(68)65(2)50(42)73/h3-8,10-13,16-20,22,26,32,37-39,43,59H,9,14-15,21,23-25,27-28H2,1-2H3,(H,58,62)/t32?,37-,38+,39+,43-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 993.04 g/mol, XLogP of 8.61, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162558154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).