(1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C18H16N2O3 — CID 124798273

IUPAC(1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCOC1=N[C@@H]2[C@H]3C=C[C@H]([C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]34)[C@H]12
InChIInChI=1S/C18H16N2O3/c1-23-16-14-10-7-8-11(15(14)19-16)13-12(10)17(21)20(18(13)22)9-5-3-2-4-6-9/h2-8,10-15H,1H3/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyXWNXJJMUULZBPK-ZAQNNHEOSA-N
MW308.34 g/mol
LogP1.65
Rot. Bonds1

About (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 124798273) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID124798273
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCOC1=N[C@@H]2[C@H]3C=C[C@H]([C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]34)[C@H]12
InChIInChI=1S/C18H16N2O3/c1-23-16-14-10-7-8-11(15(14)19-16)13-12(10)17(21)20(18(13)22)9-5-3-2-4-6-9/h2-8,10-15H,1H3/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyXWNXJJMUULZBPK-ZAQNNHEOSA-N
XLogP1.65
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione with MolForge

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Related Compounds

10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482094
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 98518522
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053360
(1R,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053357
(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 7060312
methyl 4-[10-(4-methoxycarbonylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoate
CID 2849015
(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072338
7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5234641
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(1R,2R,3S,7S,11R,12R,16S)-5,14-bis(4-methoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 99734377

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 124798273) is (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is COC1=N[C@@H]2[C@H]3C=C[C@H]([C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]34)[C@H]12.
What is the InChIKey of (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is XWNXJJMUULZBPK-ZAQNNHEOSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-16-14-10-7-8-11(15(14)19-16)13-12(10)17(21)20(18(13)22)9-5-3-2-4-6-9/h2-8,10-15H,1H3/t10-,11+,12-,13-,14+,15-/m1/s1.
What are the key properties of (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 308.34 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 124798273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).