(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

C20H17NO3 — CID 138972574

IUPAC(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
SMILESCc1ccccc1[C@]12O[C@H](c3ccccc31)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C20H17NO3/c1-11-7-3-5-9-13(11)20-14-10-6-4-8-12(14)17(24-20)15-16(20)19(23)21(2)18(15)22/h3-10,15-17H,1-2H3/t15-,16-,17-,20+/m1/s1
InChIKeyVTRHAXBBCRWOIV-VIPLHTEESA-N
MW319.36 g/mol
LogP2.55
Rot. Bonds1

About (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

(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 (PubChem CID 138972574) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138972574
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name(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
SMILESCc1ccccc1[C@]12O[C@H](c3ccccc31)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C20H17NO3/c1-11-7-3-5-9-13(11)20-14-10-6-4-8-12(14)17(24-20)15-16(20)19(23)21(2)18(15)22/h3-10,15-17H,1-2H3/t15-,16-,17-,20+/m1/s1
InChIKeyVTRHAXBBCRWOIV-VIPLHTEESA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate
CID 134907327
1-Methyl-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13221822
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1[C@]12O[C@H](c3ccccc31)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is VTRHAXBBCRWOIV-VIPLHTEESA-N. The full InChI is InChI=1S/C20H17NO3/c1-11-7-3-5-9-13(11)20-14-10-6-4-8-12(14)17(24-20)15-16(20)19(23)21(2)18(15)22/h3-10,15-17H,1-2H3/t15-,16-,17-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 319.36 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138972574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).