(1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

C22H23NO3Si — CID 138971809

IUPAC(1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2([Si](C)(C)C)c2ccccc21
InChIInChI=1S/C22H23NO3Si/c1-23-19(24)17-18(20(23)25)22(27(2,3)4)16-13-9-8-12-15(16)21(17,26-22)14-10-6-5-7-11-14/h5-13,17-18H,1-4H3/t17-,18+,21+,22+/m1/s1
InChIKeyZOTIZOLARLKPRF-KSCDAYEDSA-N
MW377.52 g/mol
LogP3.28
Rot. Bonds2

About (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

(1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 138971809) has the molecular formula C22H23NO3Si and a molecular weight of 377.52 g/mol. Its IUPAC name is (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

Molecular Properties

Compound Name(1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
PubChem CID138971809
Molecular FormulaC22H23NO3Si
Molecular Weight377.52 g/mol
Exact Mass377.14
IUPAC Name(1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2([Si](C)(C)C)c2ccccc21
InChIInChI=1S/C22H23NO3Si/c1-23-19(24)17-18(20(23)25)22(27(2,3)4)16-13-9-8-12-15(16)21(17,26-22)14-10-6-5-7-11-14/h5-13,17-18H,1-4H3/t17-,18+,21+,22+/m1/s1
InChIKeyZOTIZOLARLKPRF-KSCDAYEDSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione
CID 15535088
(1R,8S,9R,13S)-1,11-dimethyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13802388
(1R,8S,9R,13S)-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13802392
(1S,8R,9S,13R)-1,8-bis[tert-butyl(dimethyl)silyl]-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 44219930
1-Dimethoxyphosphoryl-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 102153886
(1S,8R,9S,13R)-1-methoxy-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 134907214
1-(4-Iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 135018433
(1S,8S,9R,13R)-1-methoxy-11-methyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 135051392
(1S,8S,9R,13S)-11-methyl-1-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972011
(1S,8S,9R,13S)-11-methyl-1-(2-methylphenyl)-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972574
(1R,8S)-11-methyl-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138973650
(1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
CID 139091182

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The IUPAC name of (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 138971809) is (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.
What is the SMILES notation for (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The canonical SMILES for (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is CN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2([Si](C)(C)C)c2ccccc21.
What is the InChIKey of (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The InChIKey is ZOTIZOLARLKPRF-KSCDAYEDSA-N. The full InChI is InChI=1S/C22H23NO3Si/c1-23-19(24)17-18(20(23)25)22(27(2,3)4)16-13-9-8-12-15(16)21(17,26-22)14-10-6-5-7-11-14/h5-13,17-18H,1-4H3/t17-,18+,21+,22+/m1/s1.
What are the key properties of (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
(1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione has a molecular weight of 377.52 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 138971809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).