(4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C25H26F2N2O4 — CID 158345224

IUPAC(4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)C3)C[C@H]2C1
InChIInChI=1S/C25H26F2N2O4/c26-20-5-1-17(2-6-20)25(32,18-3-7-21(27)8-4-18)19-13-29(14-19)24(31)28-10-9-23-16(12-28)11-22(30)15-33-23/h1-8,16,19,23,32H,9-15H2/t16-,23+/m1/s1
InChIKeyGRQNVPNPOUNZEZ-MWTRTKDXSA-N
MW456.49 g/mol
LogP2.93
Rot. Bonds3

About (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158345224) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158345224
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name(4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)C3)C[C@H]2C1
InChIInChI=1S/C25H26F2N2O4/c26-20-5-1-17(2-6-20)25(32,18-3-7-21(27)8-4-18)19-13-29(14-19)24(31)28-10-9-23-16(12-28)11-22(30)15-33-23/h1-8,16,19,23,32H,9-15H2/t16-,23+/m1/s1
InChIKeyGRQNVPNPOUNZEZ-MWTRTKDXSA-N
XLogP2.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158345224) is (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]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-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]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(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is GRQNVPNPOUNZEZ-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c26-20-5-1-17(2-6-20)25(32,18-3-7-21(27)8-4-18)19-13-29(14-19)24(31)28-10-9-23-16(12-28)11-22(30)15-33-23/h1-8,16,19,23,32H,9-15H2/t16-,23+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 456.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[bis(4-fluorophenyl)-hydroxymethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158345224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).