(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

C19H12FNO3S2 — CID 6988867

IUPAC(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
SMILESO=C1Oc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@@H]12
InChIInChI=1S/C19H12FNO3S2/c20-10-7-5-9(6-8-10)15-14-13(16-17(25-15)21-19(23)26-16)11-3-1-2-4-12(11)24-18(14)22/h1-8,13-15H,(H,21,23)/t13-,14-,15-/m0/s1
InChIKeyKLWJRRIGFKCMML-KKUMJFAQSA-N
MW385.44 g/mol
LogP4.09
Rot. Bonds1

About (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione (PubChem CID 6988867) has the molecular formula C19H12FNO3S2 and a molecular weight of 385.44 g/mol. Its IUPAC name is (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione.

Molecular Properties

Compound Name(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
PubChem CID6988867
Molecular FormulaC19H12FNO3S2
Molecular Weight385.44 g/mol
Exact Mass385.02
IUPAC Name(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
SMILESO=C1Oc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@@H]12
InChIInChI=1S/C19H12FNO3S2/c20-10-7-5-9(6-8-10)15-14-13(16-17(25-15)21-19(23)26-16)11-3-1-2-4-12(11)24-18(14)22/h1-8,13-15H,(H,21,23)/t13-,14-,15-/m0/s1
InChIKeyKLWJRRIGFKCMML-KKUMJFAQSA-N
XLogP4.09
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione with MolForge

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Related Compounds

(1R,10R,11R)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 35581437
(1R,10S,11S)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680062
(1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
CID 98308481
(1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
CID 124770788
ethyl (1R,10S,11R)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 99796400
(1R,10S,11S)-11-phenyl-8-oxa-12-thia-14,16-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
CID 42573141
(1S,10S,11S)-N-(2-methylphenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680054
11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid
CID 2997745
(1R,10R,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874634
(1S,10S,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874631
(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 6562201
(1R,10S,11S)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 11888093

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
The IUPAC name of (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione (CID 6988867) is (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione.
What is the SMILES notation for (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
The canonical SMILES for (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione is O=C1Oc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@@H]12.
What is the InChIKey of (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
The InChIKey is KLWJRRIGFKCMML-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H12FNO3S2/c20-10-7-5-9(6-8-10)15-14-13(16-17(25-15)21-19(23)26-16)11-3-1-2-4-12(11)24-18(14)22/h1-8,13-15H,(H,21,23)/t13-,14-,15-/m0/s1.
What are the key properties of (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione has a molecular weight of 385.44 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione is sourced from PubChem (CID 6988867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).