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

C27H19ClFN3O3 — CID 102151258

IUPAC(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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(c2ccccc2Cl)=NN1c1ccccc1
InChIInChI=1S/C27H19ClFN3O3/c28-18-9-5-4-8-17(18)22-21-23(32(30-22)16-6-2-1-3-7-16)25-20-19(24(21)35-25)26(33)31(27(20)34)15-12-10-14(29)11-13-15/h1-13,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1
InChIKeyCOYUZFNZTUFUSG-AHSVDLCGSA-N
MW487.92 g/mol
LogP4.28
Rot. Bonds3

About (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 102151258) has the molecular formula C27H19ClFN3O3 and a molecular weight of 487.92 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID102151258
Molecular FormulaC27H19ClFN3O3
Molecular Weight487.92 g/mol
Exact Mass487.11
IUPAC Name(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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(c2ccccc2Cl)=NN1c1ccccc1
InChIInChI=1S/C27H19ClFN3O3/c28-18-9-5-4-8-17(18)22-21-23(32(30-22)16-6-2-1-3-7-16)25-20-19(24(21)35-25)26(33)31(27(20)34)15-12-10-14(29)11-13-15/h1-13,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1
InChIKeyCOYUZFNZTUFUSG-AHSVDLCGSA-N
XLogP4.28
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.28
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)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 102151258) is (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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(c2ccccc2Cl)=NN1c1ccccc1.
What is the InChIKey of (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is COYUZFNZTUFUSG-AHSVDLCGSA-N. The full InChI is InChI=1S/C27H19ClFN3O3/c28-18-9-5-4-8-17(18)22-21-23(32(30-22)16-6-2-1-3-7-16)25-20-19(24(21)35-25)26(33)31(27(20)34)15-12-10-14(29)11-13-15/h1-13,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1.
What are the key properties of (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-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)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 487.92 g/mol, XLogP of 4.28, 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)-5-(2-chlorophenyl)-10-(4-fluorophenyl)-3-phenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 102151258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).