(17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C36H31F2N5O5S — CID 99668773

IUPAC(17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCOc1cc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OC(F)F
InChIInChI=1S/C36H31F2N5O5S/c1-20(2)22-9-14-25(15-10-22)49(45,46)26-16-12-24(13-17-26)43-33-31(21(3)41-43)32(23-11-18-29(48-36(37)38)30(19-23)47-4)42-28-8-6-5-7-27(28)39-35(44)34(42)40-33/h5-20,32,36H,1-4H3,(H,39,44)/t32-/m0/s1
InChIKeyOOKKETPNNAMEHT-YTTGMZPUSA-N
MW683.74 g/mol
LogP7.34
Rot. Bonds8

About (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

(17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 99668773) has the molecular formula C36H31F2N5O5S and a molecular weight of 683.74 g/mol. Its IUPAC name is (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

Compound Name(17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
PubChem CID99668773
Molecular FormulaC36H31F2N5O5S
Molecular Weight683.74 g/mol
Exact Mass683.20
IUPAC Name(17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCOc1cc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OC(F)F
InChIInChI=1S/C36H31F2N5O5S/c1-20(2)22-9-14-25(15-10-22)49(45,46)26-16-12-24(13-17-26)43-33-31(21(3)41-43)32(23-11-18-29(48-36(37)38)30(19-23)47-4)42-28-8-6-5-7-27(28)39-35(44)34(42)40-33/h5-20,32,36H,1-4H3,(H,39,44)/t32-/m0/s1
InChIKeyOOKKETPNNAMEHT-YTTGMZPUSA-N
XLogP7.34
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The IUPAC name of (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 99668773) is (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.
What is the SMILES notation for (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The canonical SMILES for (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is COc1cc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OC(F)F.
What is the InChIKey of (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The InChIKey is OOKKETPNNAMEHT-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H31F2N5O5S/c1-20(2)22-9-14-25(15-10-22)49(45,46)26-16-12-24(13-17-26)43-33-31(21(3)41-43)32(23-11-18-29(48-36(37)38)30(19-23)47-4)42-28-8-6-5-7-27(28)39-35(44)34(42)40-33/h5-20,32,36H,1-4H3,(H,39,44)/t32-/m0/s1.
What are the key properties of (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
(17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 683.74 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 99668773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).