(3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one

C26H34FN3O6 — CID 118549894

About (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one

(3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one (PubChem CID 118549894) has the molecular formula C26H34FN3O6 and a molecular weight of 503.57 g/mol. Its IUPAC name is (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one
• PubChem CID: 118549894
• Molecular Formula: C26H34FN3O6
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OC3CCC(C)CC3)ccn2)C(=O)N(COC)[C@H]1COc1ccc(F)cn1
• InChI: InChI=1S/C26H34FN3O6/c1-18-4-7-21(8-5-18)36-22-10-11-28-20(12-22)13-26(35-17-33-3)23(30(16-32-2)25(26)31)15-34-24-9-6-19(27)14-29-24/h6,9-12,14,18,21,23H,4-5,7-8,13,15-17H2,1-3H3/t18?,21?,23-,26+/m0/s1
• InChIKey: ISXHHIGZXFHILR-KOYZEOMRSA-N
• XLogP: 3.37
• TPSA: 92.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one?

The IUPAC name of (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one (CID 118549894) is (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one.

What is the SMILES notation for (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one?

The canonical SMILES for (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one is COCO[C@@]1(Cc2cc(OC3CCC(C)CC3)ccn2)C(=O)N(COC)[C@H]1COc1ccc(F)cn1.

What is the InChIKey of (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one?

The InChIKey is ISXHHIGZXFHILR-KOYZEOMRSA-N. The full InChI is InChI=1S/C26H34FN3O6/c1-18-4-7-21(8-5-18)36-22-10-11-28-20(12-22)13-26(35-17-33-3)23(30(16-32-2)25(26)31)15-34-24-9-6-19(27)14-29-24/h6,9-12,14,18,21,23H,4-5,7-8,13,15-17H2,1-3H3/t18?,21?,23-,26+/m0/s1.

What are the key properties of (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one?

(3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one has a molecular weight of 503.57 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one is sourced from PubChem (CID 118549894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).