(1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one

C23H18FNO3 — CID 123932519

IUPAC(1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one
SMILESO=C1C2=CC[C@@H](c3c2c(O)n(-c2ccccc2)c3O)[C@]1(F)Cc1ccccc1
InChIInChI=1S/C23H18FNO3/c24-23(13-14-7-3-1-4-8-14)17-12-11-16(20(23)26)18-19(17)22(28)25(21(18)27)15-9-5-2-6-10-15/h1-11,17,27-28H,12-13H2/t17-,23+/m0/s1
InChIKeyNWEQNBPEVKSEGK-GAJHUEQPSA-N
MW375.40 g/mol
LogP4.29
Rot. Bonds3

About (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one

(1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one (PubChem CID 123932519) has the molecular formula C23H18FNO3 and a molecular weight of 375.40 g/mol. Its IUPAC name is (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one.

Molecular Properties

Compound Name(1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one
PubChem CID123932519
Molecular FormulaC23H18FNO3
Molecular Weight375.40 g/mol
Exact Mass375.13
IUPAC Name(1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one
SMILESO=C1C2=CC[C@@H](c3c2c(O)n(-c2ccccc2)c3O)[C@]1(F)Cc1ccccc1
InChIInChI=1S/C23H18FNO3/c24-23(13-14-7-3-1-4-8-14)17-12-11-16(20(23)26)18-19(17)22(28)25(21(18)27)15-9-5-2-6-10-15/h1-11,17,27-28H,12-13H2/t17-,23+/m0/s1
InChIKeyNWEQNBPEVKSEGK-GAJHUEQPSA-N
XLogP4.29
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one?
The IUPAC name of (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one (CID 123932519) is (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one.
What is the SMILES notation for (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one?
The canonical SMILES for (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one is O=C1C2=CC[C@@H](c3c2c(O)n(-c2ccccc2)c3O)[C@]1(F)Cc1ccccc1.
What is the InChIKey of (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one?
The InChIKey is NWEQNBPEVKSEGK-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H18FNO3/c24-23(13-14-7-3-1-4-8-14)17-12-11-16(20(23)26)18-19(17)22(28)25(21(18)27)15-9-5-2-6-10-15/h1-11,17,27-28H,12-13H2/t17-,23+/m0/s1.
What are the key properties of (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one?
(1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one has a molecular weight of 375.40 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-9-benzyl-9-fluoro-3,5-dihydroxy-4-phenyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,7(11)-trien-8-one is sourced from PubChem (CID 123932519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).