methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C65H73F2N7O8S — CID 143523361

IUPACmethyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1C[C@@H](CC2CCC(c4c5n(c6cc(C(=O)NS(=O)(=O)N(C)C)ccc46)CC(C(=O)N4C[C@@H](C)O[C@@H](C)C4)=Cc4cc(F)ccc4-5)CC2)N[C@@H](C)C1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C65H73F2N7O8S/c1-37-31-71(63(76)47-25-45-27-49(66)18-22-52(45)60-58(41-10-8-7-9-11-41)55-21-17-44(65(78)81-6)30-57(55)74(60)34-47)36-51(68-37)24-40-12-14-42(15-13-40)59-54-20-16-43(62(75)69-83(79,80)70(4)5)29-56(54)73-35-48(64(77)72-32-38(2)82-39(3)33-72)26-46-28-50(67)19-23-53(46)61(59)73/h16-23,25-30,37-42,51,68H,7-15,24,31-36H2,1-6H3,(H,69,75)/t37-,38-,39+,40?,42?,51+/m0/s1
InChIKeyVWFHEOLTHGUSLS-UCSHFGINSA-N
MW1150.40 g/mol
LogP10.56
Rot. Bonds10

About methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 143523361) has the molecular formula C65H73F2N7O8S and a molecular weight of 1150.40 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID143523361
Molecular FormulaC65H73F2N7O8S
Molecular Weight1150.40 g/mol
Exact Mass1149.52
IUPAC Namemethyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1C[C@@H](CC2CCC(c4c5n(c6cc(C(=O)NS(=O)(=O)N(C)C)ccc46)CC(C(=O)N4C[C@@H](C)O[C@@H](C)C4)=Cc4cc(F)ccc4-5)CC2)N[C@@H](C)C1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C65H73F2N7O8S/c1-37-31-71(63(76)47-25-45-27-49(66)18-22-52(45)60-58(41-10-8-7-9-11-41)55-21-17-44(65(78)81-6)30-57(55)74(60)34-47)36-51(68-37)24-40-12-14-42(15-13-40)59-54-20-16-43(62(75)69-83(79,80)70(4)5)29-56(54)73-35-48(64(77)72-32-38(2)82-39(3)33-72)26-46-28-50(67)19-23-53(46)61(59)73/h16-23,25-30,37-42,51,68H,7-15,24,31-36H2,1-6H3,(H,69,75)/t37-,38-,39+,40?,42?,51+/m0/s1
InChIKeyVWFHEOLTHGUSLS-UCSHFGINSA-N
XLogP10.56
TPSA164.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.40
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 143523361) is methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1C[C@@H](CC2CCC(c4c5n(c6cc(C(=O)NS(=O)(=O)N(C)C)ccc46)CC(C(=O)N4C[C@@H](C)O[C@@H](C)C4)=Cc4cc(F)ccc4-5)CC2)N[C@@H](C)C1)=Cc1cc(F)ccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is VWFHEOLTHGUSLS-UCSHFGINSA-N. The full InChI is InChI=1S/C65H73F2N7O8S/c1-37-31-71(63(76)47-25-45-27-49(66)18-22-52(45)60-58(41-10-8-7-9-11-41)55-21-17-44(65(78)81-6)30-57(55)74(60)34-47)36-51(68-37)24-40-12-14-42(15-13-40)59-54-20-16-43(62(75)69-83(79,80)70(4)5)29-56(54)73-35-48(64(77)72-32-38(2)82-39(3)33-72)26-46-28-50(67)19-23-53(46)61(59)73/h16-23,25-30,37-42,51,68H,7-15,24,31-36H2,1-6H3,(H,69,75)/t37-,38-,39+,40?,42?,51+/m0/s1.
What are the key properties of methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 1150.40 g/mol, XLogP of 10.56, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6-[(3R,5S)-3-[[4-[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-10-(dimethylsulfamoylcarbamoyl)-3-fluoro-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl]-5-methylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 143523361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).