S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate

C28H32F2N2O3S — CID 89196018

IUPACS-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)SCF
InChIInChI=1S/C28H32F2N2O3S/c1-26-12-16-14-31-32(19-6-4-18(30)5-7-19)22(16)11-17(26)3-8-20-21-9-10-28(35,25(34)36-15-29)27(21,2)13-23(33)24(20)26/h4-7,11,14,20-21,23-24,33,35H,3,8-10,12-13,15H2,1-2H3/t20?,21-,23-,24+,26-,27-,28-/m0/s1
InChIKeyKOIFTFOHJKWOIA-OZFIGLTMSA-N
MW514.64 g/mol
LogP5.08
Rot. Bonds3

About S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate

S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate (PubChem CID 89196018) has the molecular formula C28H32F2N2O3S and a molecular weight of 514.64 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate.

Molecular Properties

Compound NameS-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
PubChem CID89196018
Molecular FormulaC28H32F2N2O3S
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC NameS-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)SCF
InChIInChI=1S/C28H32F2N2O3S/c1-26-12-16-14-31-32(19-6-4-18(30)5-7-19)22(16)11-17(26)3-8-20-21-9-10-28(35,25(34)36-15-29)27(21,2)13-23(33)24(20)26/h4-7,11,14,20-21,23-24,33,35H,3,8-10,12-13,15H2,1-2H3/t20?,21-,23-,24+,26-,27-,28-/m0/s1
InChIKeyKOIFTFOHJKWOIA-OZFIGLTMSA-N
XLogP5.08
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate with MolForge

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Related Compounds

2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
CID 10050883
1-[(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 161374423
1-[7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 75304705
[(2R,13S,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] 1-methyltriazole-4-carboxylate
CID 89195980
[(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
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 70691968
(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 70844809
(1R,2S,13R,14R,17S,18R,20R)-7-(2,4-difluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 67269792
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone
CID 70694011
(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 158446611
(2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 157329848
(1S,2R,13S,14S,17R,18S,20S)-17-carbamothioyloxy-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-triene-17-carbothioic S-acid
CID 89196040

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?
The IUPAC name of S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate (CID 89196018) is S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate.
What is the SMILES notation for S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?
The canonical SMILES for S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)SCF.
What is the InChIKey of S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?
The InChIKey is KOIFTFOHJKWOIA-OZFIGLTMSA-N. The full InChI is InChI=1S/C28H32F2N2O3S/c1-26-12-16-14-31-32(19-6-4-18(30)5-7-19)22(16)11-17(26)3-8-20-21-9-10-28(35,25(34)36-15-29)27(21,2)13-23(33)24(20)26/h4-7,11,14,20-21,23-24,33,35H,3,8-10,12-13,15H2,1-2H3/t20?,21-,23-,24+,26-,27-,28-/m0/s1.
What are the key properties of S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?
S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate has a molecular weight of 514.64 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate is sourced from PubChem (CID 89196018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).