(1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C27H20FN3O3 — CID 102151253

IUPAC(1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1c1ccc(F)cc1)[C@H]1[C@@H]3C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C27H20FN3O3/c28-16-11-13-17(14-12-16)30-26(32)19-20(27(30)33)25-23-21(24(19)34-25)22(15-7-3-1-4-8-15)29-31(23)18-9-5-2-6-10-18/h1-14,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1
InChIKeyFHDVNALQSXDJMR-AHSVDLCGSA-N
MW453.47 g/mol
LogP3.62
Rot. Bonds3

About (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 102151253) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID102151253
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC Name(1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1c1ccc(F)cc1)[C@H]1[C@@H]3C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C27H20FN3O3/c28-16-11-13-17(14-12-16)30-26(32)19-20(27(30)33)25-23-21(24(19)34-25)22(15-7-3-1-4-8-15)29-31(23)18-9-5-2-6-10-18/h1-14,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1
InChIKeyFHDVNALQSXDJMR-AHSVDLCGSA-N
XLogP3.62
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[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,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 102151253) is (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1c1ccc(F)cc1)[C@H]1[C@@H]3C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is FHDVNALQSXDJMR-AHSVDLCGSA-N. The full InChI is InChI=1S/C27H20FN3O3/c28-16-11-13-17(14-12-16)30-26(32)19-20(27(30)33)25-23-21(24(19)34-25)22(15-7-3-1-4-8-15)29-31(23)18-9-5-2-6-10-18/h1-14,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1.
What are the key properties of (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 453.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S,12R)-10-(4-fluorophenyl)-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 102151253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).