(3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C22H24FNO2 — CID 166636110

IUPAC(3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C22H24FNO2/c1-12-9-18-21(14(3)26-22(18)25)20(13(12)2)19-8-7-16(11-24-19)15-5-4-6-17(23)10-15/h4-8,10-14,18,20-21H,9H2,1-3H3/t12-,13+,14+,18+,20+,21+/m0/s1
InChIKeyAHWXCIPTJRLETK-OADJZVBOSA-N
MW353.44 g/mol
LogP4.82
Rot. Bonds2

About (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 166636110) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID166636110
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C22H24FNO2/c1-12-9-18-21(14(3)26-22(18)25)20(13(12)2)19-8-7-16(11-24-19)15-5-4-6-17(23)10-15/h4-8,10-14,18,20-21H,9H2,1-3H3/t12-,13+,14+,18+,20+,21+/m0/s1
InChIKeyAHWXCIPTJRLETK-OADJZVBOSA-N
XLogP4.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 166636110) is (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is C[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C.
What is the InChIKey of (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is AHWXCIPTJRLETK-OADJZVBOSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-12-9-18-21(14(3)26-22(18)25)20(13(12)2)19-8-7-16(11-24-19)15-5-4-6-17(23)10-15/h4-8,10-14,18,20-21H,9H2,1-3H3/t12-,13+,14+,18+,20+,21+/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 353.44 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 166636110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).