(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione

C24H23FN2O3S2 — CID 98185969

IUPAC(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2C12CCCCC2
InChIInChI=1S/C24H23FN2O3S2/c25-11-4-6-12(7-5-11)27-21(28)15-13-10-14(16(15)22(27)29)18-17(13)24(8-2-1-3-9-24)19-20(31-18)26-23(30)32-19/h4-7,13-18H,1-3,8-10H2,(H,26,30)/t13-,14-,15-,16-,17+,18+/m0/s1
InChIKeyOWEJXHLHUPFABP-UXJCHEOYSA-N
MW470.59 g/mol
LogP4.32
Rot. Bonds1

About (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione

(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione (PubChem CID 98185969) has the molecular formula C24H23FN2O3S2 and a molecular weight of 470.59 g/mol. Its IUPAC name is (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione.

Molecular Properties

Compound Name(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
PubChem CID98185969
Molecular FormulaC24H23FN2O3S2
Molecular Weight470.59 g/mol
Exact Mass470.11
IUPAC Name(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2C12CCCCC2
InChIInChI=1S/C24H23FN2O3S2/c25-11-4-6-12(7-5-11)27-21(28)15-13-10-14(16(15)22(27)29)18-17(13)24(8-2-1-3-9-24)19-20(31-18)26-23(30)32-19/h4-7,13-18H,1-3,8-10H2,(H,26,30)/t13-,14-,15-,16-,17+,18+/m0/s1
InChIKeyOWEJXHLHUPFABP-UXJCHEOYSA-N
XLogP4.32
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione with MolForge

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Related Compounds

(1R,2S,10R,11S,12S,16S)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
CID 124711679
(1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98185922
2-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 124711206
2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 98477688
(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251189
4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid
CID 124764891
4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid
CID 43842499
(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151995
(1R,2S,9R,10R,11S,12S,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769088
(1R,2S,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151914
(1R,2R,9S,10R,11R,12R,16S)-9-(4-chlorophenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151908
(1R,2S,9R,10S,11R,12S,16R)-14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99729421

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione?
The IUPAC name of (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione (CID 98185969) is (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione.
What is the SMILES notation for (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione?
The canonical SMILES for (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione is O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2C12CCCCC2.
What is the InChIKey of (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione?
The InChIKey is OWEJXHLHUPFABP-UXJCHEOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S2/c25-11-4-6-12(7-5-11)27-21(28)15-13-10-14(16(15)22(27)29)18-17(13)24(8-2-1-3-9-24)19-20(31-18)26-23(30)32-19/h4-7,13-18H,1-3,8-10H2,(H,26,30)/t13-,14-,15-,16-,17+,18+/m0/s1.
What are the key properties of (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione?
(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione has a molecular weight of 470.59 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione is sourced from PubChem (CID 98185969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).