(1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione

C25H23NO3 — CID 132967253

IUPAC(1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H](c1ccccc1)C=C1C[C@H]3CC[C@H](O3)[C@@H]12
InChIInChI=1S/C25H23NO3/c27-24-22-19(15-7-3-1-4-8-15)14-16-13-18-11-12-20(29-18)21(16)23(22)25(28)26(24)17-9-5-2-6-10-17/h1-10,14,18-23H,11-13H2/t18-,19+,20+,21-,22+,23-/m1/s1
InChIKeyZHAHXBGKXOCTNH-UOKSHHMNSA-N
MW385.46 g/mol
LogP4.08
Rot. Bonds2

About (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione

(1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione (PubChem CID 132967253) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione.

Molecular Properties

Compound Name(1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione
PubChem CID132967253
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H](c1ccccc1)C=C1C[C@H]3CC[C@H](O3)[C@@H]12
InChIInChI=1S/C25H23NO3/c27-24-22-19(15-7-3-1-4-8-15)14-16-13-18-11-12-20(29-18)21(16)23(22)25(28)26(24)17-9-5-2-6-10-17/h1-10,14,18-23H,11-13H2/t18-,19+,20+,21-,22+,23-/m1/s1
InChIKeyZHAHXBGKXOCTNH-UOKSHHMNSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione with MolForge

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Related Compounds

(1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione
CID 132967262
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1127481
(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
CID 102434281
(3aR,4R,7S,7aS)-2-(4-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7238002
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
(3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98222169
(3aR,4S,7S,7aR)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98222170
(3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione
CID 100988259
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione?
The IUPAC name of (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione (CID 132967253) is (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione.
What is the SMILES notation for (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione?
The canonical SMILES for (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione is O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H](c1ccccc1)C=C1C[C@H]3CC[C@H](O3)[C@@H]12.
What is the InChIKey of (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione?
The InChIKey is ZHAHXBGKXOCTNH-UOKSHHMNSA-N. The full InChI is InChI=1S/C25H23NO3/c27-24-22-19(15-7-3-1-4-8-15)14-16-13-18-11-12-20(29-18)21(16)23(22)25(28)26(24)17-9-5-2-6-10-17/h1-10,14,18-23H,11-13H2/t18-,19+,20+,21-,22+,23-/m1/s1.
What are the key properties of (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione?
(1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione has a molecular weight of 385.46 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione is sourced from PubChem (CID 132967253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).