19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C38H41FN4O6S — CID 23652854

IUPAC19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(c3ccc(F)cc3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C38H41FN4O6S/c1-41(2)50(47,48)40-35(44)24-9-15-29-32(17-24)43-20-37(36(45)42-21-38(46,22-42)25-10-12-26(39)13-11-25)19-31(37)30-18-27(49-3)14-16-28(30)34(43)33(29)23-7-5-4-6-8-23/h9-18,23,31,46H,4-8,19-22H2,1-3H3,(H,40,44)
InChIKeyDZGPNEUZETUOMQ-UHFFFAOYSA-N
MW700.83 g/mol
LogP5.26
Rot. Bonds7

About 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 23652854) has the molecular formula C38H41FN4O6S and a molecular weight of 700.83 g/mol. Its IUPAC name is 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

Compound Name19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
PubChem CID23652854
Molecular FormulaC38H41FN4O6S
Molecular Weight700.83 g/mol
Exact Mass700.27
IUPAC Name19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(c3ccc(F)cc3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C38H41FN4O6S/c1-41(2)50(47,48)40-35(44)24-9-15-29-32(17-24)43-20-37(36(45)42-21-38(46,22-42)25-10-12-26(39)13-11-25)19-31(37)30-18-27(49-3)14-16-28(30)34(43)33(29)23-7-5-4-6-8-23/h9-18,23,31,46H,4-8,19-22H2,1-3H3,(H,40,44)
InChIKeyDZGPNEUZETUOMQ-UHFFFAOYSA-N
XLogP5.26
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 23652854) is 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.
What is the SMILES notation for 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The canonical SMILES for 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(c3ccc(F)cc3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The InChIKey is DZGPNEUZETUOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN4O6S/c1-41(2)50(47,48)40-35(44)24-9-15-29-32(17-24)43-20-37(36(45)42-21-38(46,22-42)25-10-12-26(39)13-11-25)19-31(37)30-18-27(49-3)14-16-28(30)34(43)33(29)23-7-5-4-6-8-23/h9-18,23,31,46H,4-8,19-22H2,1-3H3,(H,40,44).
What are the key properties of 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 700.83 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-N-(dimethylsulfamoyl)-10-[3-(4-fluorophenyl)-3-hydroxyazetidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 23652854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).