(11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C46H46F2N10O4 — CID 146512298

IUPAC(11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESC=C(/C=C\C(F)=C/C)[C@H]1Nc2cc(F)cc3c(=O)n(C4CCC(Cn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)nc(c23)[C@@H]1c1ncnn1C
InChIInChI=1S/C46H46F2N10O4/c1-6-28(47)10-7-25(4)41-40(44-49-23-50-55(44)5)42-39-34(18-29(48)19-35(39)51-41)45(61)58(54-42)30-11-8-26(9-12-30)22-56-16-15-27-17-31(13-14-36(27)56)57-43(52-53-46(57)62)33-20-32(24(2)3)37(59)21-38(33)60/h6-7,10,13-21,23-24,26,30,40-41,51,59-60H,4,8-9,11-12,22H2,1-3,5H3,(H,53,62)/b10-7-,28-6+/t26?,30?,40-,41-/m1/s1
InChIKeyDBSFMFNFZSFJSN-OGFOUPDWSA-N
MW840.94 g/mol
LogP8.04
Rot. Bonds10

About (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

(11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 146512298) has the molecular formula C46H46F2N10O4 and a molecular weight of 840.94 g/mol. Its IUPAC name is (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name(11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID146512298
Molecular FormulaC46H46F2N10O4
Molecular Weight840.94 g/mol
Exact Mass840.37
IUPAC Name(11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESC=C(/C=C\C(F)=C/C)[C@H]1Nc2cc(F)cc3c(=O)n(C4CCC(Cn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)nc(c23)[C@@H]1c1ncnn1C
InChIInChI=1S/C46H46F2N10O4/c1-6-28(47)10-7-25(4)41-40(44-49-23-50-55(44)5)42-39-34(18-29(48)19-35(39)51-41)45(61)58(54-42)30-11-8-26(9-12-30)22-56-16-15-27-17-31(13-14-36(27)56)57-43(52-53-46(57)62)33-20-32(24(2)3)37(59)21-38(33)60/h6-7,10,13-21,23-24,26,30,40-41,51,59-60H,4,8-9,11-12,22H2,1-3,5H3,(H,53,62)/b10-7-,28-6+/t26?,30?,40-,41-/m1/s1
InChIKeyDBSFMFNFZSFJSN-OGFOUPDWSA-N
XLogP8.04
TPSA173.70 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.94
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 146512298) is (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is C=C(/C=C\C(F)=C/C)[C@H]1Nc2cc(F)cc3c(=O)n(C4CCC(Cn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)nc(c23)[C@@H]1c1ncnn1C.
What is the InChIKey of (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is DBSFMFNFZSFJSN-OGFOUPDWSA-N. The full InChI is InChI=1S/C46H46F2N10O4/c1-6-28(47)10-7-25(4)41-40(44-49-23-50-55(44)5)42-39-34(18-29(48)19-35(39)51-41)45(61)58(54-42)30-11-8-26(9-12-30)22-56-16-15-27-17-31(13-14-36(27)56)57-43(52-53-46(57)62)33-20-32(24(2)3)37(59)21-38(33)60/h6-7,10,13-21,23-24,26,30,40-41,51,59-60H,4,8-9,11-12,22H2,1-3,5H3,(H,53,62)/b10-7-,28-6+/t26?,30?,40-,41-/m1/s1.
What are the key properties of (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
(11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 840.94 g/mol, XLogP of 8.04, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R)-3-[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]cyclohexyl]-7-fluoro-11-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 146512298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).