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

C25H23NO3 — CID 132967254

IUPAC(1S,2R,3S,7R,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]3C(=C[C@@H](c4ccccc4)[C@H]2C(=O)N1c1ccccc1)C[C@H]1CC[C@@H]3O1
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-XNZMWDKWSA-N
MW385.46 g/mol
LogP4.08
Rot. Bonds2

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

(1S,2R,3S,7R,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione (PubChem CID 132967254) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (1S,2R,3S,7R,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,3S,7R,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione
PubChem CID132967254
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(1S,2R,3S,7R,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]3C(=C[C@@H](c4ccccc4)[C@H]2C(=O)N1c1ccccc1)C[C@H]1CC[C@@H]3O1
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-XNZMWDKWSA-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,3S,7R,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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7R,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,3S,7R,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione (CID 132967254) is (1S,2R,3S,7R,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,3S,7R,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,3S,7R,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]3C(=C[C@@H](c4ccccc4)[C@H]2C(=O)N1c1ccccc1)C[C@H]1CC[C@@H]3O1.
What is the InChIKey of (1S,2R,3S,7R,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-XNZMWDKWSA-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,3S,7R,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione?
(1S,2R,3S,7R,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,3S,7R,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 132967254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).