(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C17H16N2O3 — CID 18555953

IUPAC(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)NC(=O)[C@@H]45)[C@H]23)cc1
InChIInChI=1S/C17H16N2O3/c1-7-2-4-8(5-3-7)14-13-9-6-10(15(13)22-19-14)12-11(9)16(20)18-17(12)21/h2-5,9-13,15H,6H2,1H3,(H,18,20,21)/t9-,10+,11-,12+,13-,15-/m1/s1
InChIKeyZHPQYCJLZIECGW-RGOPTCMMSA-N
MW296.33 g/mol
LogP1.25
Rot. Bonds1

About (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 18555953) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID18555953
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)NC(=O)[C@@H]45)[C@H]23)cc1
InChIInChI=1S/C17H16N2O3/c1-7-2-4-8(5-3-7)14-13-9-6-10(15(13)22-19-14)12-11(9)16(20)18-17(12)21/h2-5,9-13,15H,6H2,1H3,(H,18,20,21)/t9-,10+,11-,12+,13-,15-/m1/s1
InChIKeyZHPQYCJLZIECGW-RGOPTCMMSA-N
XLogP1.25
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 18555953) is (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is Cc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)NC(=O)[C@@H]45)[C@H]23)cc1.
What is the InChIKey of (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is ZHPQYCJLZIECGW-RGOPTCMMSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-7-2-4-8(5-3-7)14-13-9-6-10(15(13)22-19-14)12-11(9)16(20)18-17(12)21/h2-5,9-13,15H,6H2,1H3,(H,18,20,21)/t9-,10+,11-,12+,13-,15-/m1/s1.
What are the key properties of (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 296.33 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 18555953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).