(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C23H24FN3O4 — CID 161288332

IUPAC(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(Oc5cncc(F)c5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C23H24FN3O4/c24-18-8-21(10-25-9-18)31-20-3-1-15(2-4-20)17-12-27(13-17)23(29)26-6-5-22-16(11-26)7-19(28)14-30-22/h1-4,8-10,16-17,22H,5-7,11-14H2/t16-,22+/m1/s1
InChIKeyVGABTTDFXCZUBY-ZHRRBRCNSA-N
MW425.46 g/mol
LogP3.21
Rot. Bonds3

About (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 161288332) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID161288332
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(Oc5cncc(F)c5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C23H24FN3O4/c24-18-8-21(10-25-9-18)31-20-3-1-15(2-4-20)17-12-27(13-17)23(29)26-6-5-22-16(11-26)7-19(28)14-30-22/h1-4,8-10,16-17,22H,5-7,11-14H2/t16-,22+/m1/s1
InChIKeyVGABTTDFXCZUBY-ZHRRBRCNSA-N
XLogP3.21
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 161288332) is (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(Oc5cncc(F)c5)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is VGABTTDFXCZUBY-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-18-8-21(10-25-9-18)31-20-3-1-15(2-4-20)17-12-27(13-17)23(29)26-6-5-22-16(11-26)7-19(28)14-30-22/h1-4,8-10,16-17,22H,5-7,11-14H2/t16-,22+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 425.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 161288332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).