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

C20H20N2O4 — CID 11913410

IUPAC(1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESC=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)cc1
InChIInChI=1S/C20H20N2O4/c1-3-8-25-11-6-4-10(5-7-11)17-16-12-9-13(18(16)26-21-17)15-14(12)19(23)22(2)20(15)24/h3-7,12-16,18H,1,8-9H2,2H3/t12-,13+,14+,15-,16+,18+/m0/s1
InChIKeyUKCDEGNATLJVJO-PTENTFFRSA-N
MW352.39 g/mol
LogP1.85
Rot. Bonds4

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

(1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 11913410) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID11913410
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESC=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)cc1
InChIInChI=1S/C20H20N2O4/c1-3-8-25-11-6-4-10(5-7-11)17-16-12-9-13(18(16)26-21-17)15-14(12)19(23)22(2)20(15)24/h3-7,12-16,18H,1,8-9H2,2H3/t12-,13+,14+,15-,16+,18+/m0/s1
InChIKeyUKCDEGNATLJVJO-PTENTFFRSA-N
XLogP1.85
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 11913410) is (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)cc1.
What is the InChIKey of (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is UKCDEGNATLJVJO-PTENTFFRSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-8-25-11-6-4-10(5-7-11)17-16-12-9-13(18(16)26-21-17)15-14(12)19(23)22(2)20(15)24/h3-7,12-16,18H,1,8-9H2,2H3/t12-,13+,14+,15-,16+,18+/m0/s1.
What are the key properties of (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 352.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R,12S)-10-methyl-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 11913410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).