(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

C19H14N2O3S — CID 42573141

IUPAC(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
SMILESO=C1Oc2ccccc2[C@@H]2c3[nH]c(=O)[nH]c3S[C@H](c3ccccc3)[C@H]12
InChIInChI=1S/C19H14N2O3S/c22-18-14-13(11-8-4-5-9-12(11)24-18)15-17(21-19(23)20-15)25-16(14)10-6-2-1-3-7-10/h1-9,13-14,16H,(H2,20,21,23)/t13-,14+,16+/m0/s1
InChIKeyHAPQGUQVGIEUHM-SQWLQELKSA-N
MW350.40 g/mol
LogP3.22
Rot. Bonds1

About (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

(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 (PubChem CID 42573141) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42573141
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name(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
SMILESO=C1Oc2ccccc2[C@@H]2c3[nH]c(=O)[nH]c3S[C@H](c3ccccc3)[C@H]12
InChIInChI=1S/C19H14N2O3S/c22-18-14-13(11-8-4-5-9-12(11)24-18)15-17(21-19(23)20-15)25-16(14)10-6-2-1-3-7-10/h1-9,13-14,16H,(H2,20,21,23)/t13-,14+,16+/m0/s1
InChIKeyHAPQGUQVGIEUHM-SQWLQELKSA-N
XLogP3.22
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Oc2ccccc2[C@@H]2c3[nH]c(=O)[nH]c3S[C@H](c3ccccc3)[C@H]12.
What is the InChIKey of (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?
The InChIKey is HAPQGUQVGIEUHM-SQWLQELKSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-18-14-13(11-8-4-5-9-12(11)24-18)15-17(21-19(23)20-15)25-16(14)10-6-2-1-3-7-10/h1-9,13-14,16H,(H2,20,21,23)/t13-,14+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.40 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42573141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).