3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid

C24H31FN6O5 — CID 129046049

About 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid

3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid (PubChem CID 129046049) has the molecular formula C24H31FN6O5 and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid
• PubChem CID: 129046049
• Molecular Formula: C24H31FN6O5
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.23
• IUPAC Name: 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid
• SMILES: NC(N)=NC(=O)OCc1cccc(N2CC(OCC3CCN(C4=CC=C(C(=O)O)NC4)CC3)C2)c1F
• InChI: InChI=1S/C24H31FN6O5/c25-21-16(14-36-24(34)29-23(26)27)2-1-3-20(21)31-11-18(12-31)35-13-15-6-8-30(9-7-15)17-4-5-19(22(32)33)28-10-17/h1-5,15,18,28H,6-14H2,(H,32,33)(H4,26,27,29,34)
• InChIKey: KWHVKLUOYCWCRH-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 155.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid?

The IUPAC name of 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid (CID 129046049) is 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid.

What is the SMILES notation for 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid?

The canonical SMILES for 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid is NC(N)=NC(=O)OCc1cccc(N2CC(OCC3CCN(C4=CC=C(C(=O)O)NC4)CC3)C2)c1F.

What is the InChIKey of 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid?

The InChIKey is KWHVKLUOYCWCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O5/c25-21-16(14-36-24(34)29-23(26)27)2-1-3-20(21)31-11-18(12-31)35-13-15-6-8-30(9-7-15)17-4-5-19(22(32)33)28-10-17/h1-5,15,18,28H,6-14H2,(H,32,33)(H4,26,27,29,34).

What are the key properties of 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid?

3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid is sourced from PubChem (CID 129046049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).