(1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C23H22FNO3 — CID 123280724

IUPAC(1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccc(F)nc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C23H22FNO3/c1-10-6-11(2)17(12(3)7-10)19-21(26)18-15-8-14(13-4-5-16(24)25-9-13)23(28-15)20(18)22(19)27/h4-7,9,14-15,18-20,23H,8H2,1-3H3/t14-,15-,18-,19?,20+,23+/m0/s1
InChIKeyHLZJQGMTMDCOSJ-FFCRJTRZSA-N
MW379.43 g/mol
LogP3.57
Rot. Bonds2

About (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123280724) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123280724
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name(1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccc(F)nc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C23H22FNO3/c1-10-6-11(2)17(12(3)7-10)19-21(26)18-15-8-14(13-4-5-16(24)25-9-13)23(28-15)20(18)22(19)27/h4-7,9,14-15,18-20,23H,8H2,1-3H3/t14-,15-,18-,19?,20+,23+/m0/s1
InChIKeyHLZJQGMTMDCOSJ-FFCRJTRZSA-N
XLogP3.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123280724) is (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccc(F)nc4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HLZJQGMTMDCOSJ-FFCRJTRZSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-10-6-11(2)17(12(3)7-10)19-21(26)18-15-8-14(13-4-5-16(24)25-9-13)23(28-15)20(18)22(19)27/h4-7,9,14-15,18-20,23H,8H2,1-3H3/t14-,15-,18-,19?,20+,23+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 379.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-8-(6-fluoro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123280724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).