fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate

C30H33F2N3O4S — CID 87522694

IUPACfluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate
SMILESCC(C(=O)OC(=O)SCF)[C@H]1CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C30H33F2N3O4S/c1-16(27(37)39-28(38)40-15-31)21-7-8-22-20-6-4-18-10-23-17(13-34-35(23)19-5-9-25(32)33-14-19)11-29(18,2)26(20)24(36)12-30(21,22)3/h4-6,9-10,13-14,16,20-22,24,26,36H,7-8,11-12,15H2,1-3H3/t16?,20-,21+,22-,24-,26+,29-,30+/m0/s1
InChIKeyJRMHPUZMKRMJFU-APMHXWLJSA-N
MW569.67 g/mol
LogP5.91
Rot. Bonds4

About fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate

fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate (PubChem CID 87522694) has the molecular formula C30H33F2N3O4S and a molecular weight of 569.67 g/mol. Its IUPAC name is fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate.

Molecular Properties

Compound Namefluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate
PubChem CID87522694
Molecular FormulaC30H33F2N3O4S
Molecular Weight569.67 g/mol
Exact Mass569.22
IUPAC Namefluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate
SMILESCC(C(=O)OC(=O)SCF)[C@H]1CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C30H33F2N3O4S/c1-16(27(37)39-28(38)40-15-31)21-7-8-22-20-6-4-18-10-23-17(13-34-35(23)19-5-9-25(32)33-14-19)11-29(18,2)26(20)24(36)12-30(21,22)3/h4-6,9-10,13-14,16,20-22,24,26,36H,7-8,11-12,15H2,1-3H3/t16?,20-,21+,22-,24-,26+,29-,30+/m0/s1
InChIKeyJRMHPUZMKRMJFU-APMHXWLJSA-N
XLogP5.91
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate?
The IUPAC name of fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate (CID 87522694) is fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate.
What is the SMILES notation for fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate?
The canonical SMILES for fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate is CC(C(=O)OC(=O)SCF)[C@H]1CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C.
What is the InChIKey of fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate?
The InChIKey is JRMHPUZMKRMJFU-APMHXWLJSA-N. The full InChI is InChI=1S/C30H33F2N3O4S/c1-16(27(37)39-28(38)40-15-31)21-7-8-22-20-6-4-18-10-23-17(13-34-35(23)19-5-9-25(32)33-14-19)11-29(18,2)26(20)24(36)12-30(21,22)3/h4-6,9-10,13-14,16,20-22,24,26,36H,7-8,11-12,15H2,1-3H3/t16?,20-,21+,22-,24-,26+,29-,30+/m0/s1.
What are the key properties of fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate?
fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate has a molecular weight of 569.67 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethylsulfanylcarbonyl 2-[(1S,2R,13S,14S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]propanoate is sourced from PubChem (CID 87522694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).