[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

C34H34FN3O5S — CID 74435803

IUPAC[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)SCC#N
InChIInChI=1S/C34H34FN3O5S/c1-32-17-20-19-37-38(23-8-6-22(35)7-9-23)26(20)16-21(32)5-10-24-25-11-12-34(31(41)44-15-13-36,33(25,2)18-27(39)29(24)32)43-30(40)28-4-3-14-42-28/h3-4,6-9,14,16,19,24-25,27,29,39H,5,10-12,15,17-18H2,1-2H3
InChIKeyDRNNFBFQIUYIKM-UHFFFAOYSA-N
MW615.73 g/mol
LogP6.14
Rot. Bonds5

About [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (PubChem CID 74435803) has the molecular formula C34H34FN3O5S and a molecular weight of 615.73 g/mol. Its IUPAC name is [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
PubChem CID74435803
Molecular FormulaC34H34FN3O5S
Molecular Weight615.73 g/mol
Exact Mass615.22
IUPAC Name[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)SCC#N
InChIInChI=1S/C34H34FN3O5S/c1-32-17-20-19-37-38(23-8-6-22(35)7-9-23)26(20)16-21(32)5-10-24-25-11-12-34(31(41)44-15-13-36,33(25,2)18-27(39)29(24)32)43-30(40)28-4-3-14-42-28/h3-4,6-9,14,16,19,24-25,27,29,39H,5,10-12,15,17-18H2,1-2H3
InChIKeyDRNNFBFQIUYIKM-UHFFFAOYSA-N
XLogP6.14
TPSA118.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(1S,2R,13S,14S,17R,18S)-17-(cyanomethylsulfanylcarbonyl)-7-(2,4-difluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 143784901
cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate
CID 25255984
[(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate
CID 143785027
[7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 91537164
[(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate
CID 143784979
[(1S,2R,13S,14S,17R,18S,20S)-7-[4-fluoro-3-(hydroxymethyl)phenyl]-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 25256399
[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate
CID 25255783
[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 46935789
[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 143784942
[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1-methyltriazole-4-carboxylate
CID 25255584
[(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate
CID 88584900
[(2R,13S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1-methyltriazole-4-carboxylate
CID 89196019

Frequently Asked Questions

What is the IUPAC name of [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?
The IUPAC name of [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (CID 74435803) is [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.
What is the SMILES notation for [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?
The canonical SMILES for [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)SCC#N.
What is the InChIKey of [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?
The InChIKey is DRNNFBFQIUYIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O5S/c1-32-17-20-19-37-38(23-8-6-22(35)7-9-23)26(20)16-21(32)5-10-24-25-11-12-34(31(41)44-15-13-36,33(25,2)18-27(39)29(24)32)43-30(40)28-4-3-14-42-28/h3-4,6-9,14,16,19,24-25,27,29,39H,5,10-12,15,17-18H2,1-2H3.
What are the key properties of [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?
[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate has a molecular weight of 615.73 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is sourced from PubChem (CID 74435803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).