methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate

C33H24ClFN6O2 — CID 2066986

IUPACmethyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(F)c(Cl)c4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C33H24ClFN6O2/c1-19-28-29(20-12-14-21(15-13-20)33(42)43-2)40-27-11-7-6-10-26(27)37-30(36-22-16-17-25(35)24(34)18-22)32(40)38-31(28)41(39-19)23-8-4-3-5-9-23/h3-18,29H,1-2H3,(H,36,37)/t29-/m1/s1
InChIKeyRQZVTSOPHRZAQE-GDLZYMKVSA-N
MW591.05 g/mol
LogP7.56
Rot. Bonds4

About methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate

methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate (PubChem CID 2066986) has the molecular formula C33H24ClFN6O2 and a molecular weight of 591.05 g/mol. Its IUPAC name is methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
PubChem CID2066986
Molecular FormulaC33H24ClFN6O2
Molecular Weight591.05 g/mol
Exact Mass590.16
IUPAC Namemethyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(F)c(Cl)c4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C33H24ClFN6O2/c1-19-28-29(20-12-14-21(15-13-20)33(42)43-2)40-27-11-7-6-10-26(27)37-30(36-22-16-17-25(35)24(34)18-22)32(40)38-31(28)41(39-19)23-8-4-3-5-9-23/h3-18,29H,1-2H3,(H,36,37)/t29-/m1/s1
InChIKeyRQZVTSOPHRZAQE-GDLZYMKVSA-N
XLogP7.56
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.05
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate with MolForge

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Related Compounds

methyl 4-[9-(3-chloro-4-methoxyanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
CID 5135476
methyl 4-[9-(4-bromoanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
CID 4235934
N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide
CID 2074991
N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3931800
17-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3504294
methyl 4-[(17S)-9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
CID 94484338
methyl 4-[15-methyl-9-(4-methylanilino)-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
CID 4873088
(17R)-N-(1,3-benzodioxol-5-yl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 98310225
ethyl 4-[[17-(3-methoxyphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]benzoate
CID 4977766
(17R)-N-(4-chloro-3-nitrophenyl)-17-(4-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 98377223
N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3806763
(17S)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 2066259

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate?
The IUPAC name of methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate (CID 2066986) is methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate.
What is the SMILES notation for methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate?
The canonical SMILES for methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate is COC(=O)c1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(F)c(Cl)c4)=Nc4ccccc4N32)cc1.
What is the InChIKey of methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate?
The InChIKey is RQZVTSOPHRZAQE-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H24ClFN6O2/c1-19-28-29(20-12-14-21(15-13-20)33(42)43-2)40-27-11-7-6-10-26(27)37-30(36-22-16-17-25(35)24(34)18-22)32(40)38-31(28)41(39-19)23-8-4-3-5-9-23/h3-18,29H,1-2H3,(H,36,37)/t29-/m1/s1.
What are the key properties of methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate?
methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate has a molecular weight of 591.05 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(17R)-9-(3-chloro-4-fluoroanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate is sourced from PubChem (CID 2066986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).