6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid

C26H25ClFN5O5 — CID 174224339

About 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid

6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid (PubChem CID 174224339) has the molecular formula C26H25ClFN5O5 and a molecular weight of 541.97 g/mol. Its IUPAC name is 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid
• PubChem CID: 174224339
• Molecular Formula: C26H25ClFN5O5
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.15
• IUPAC Name: 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid
• SMILES: CN(CCC(=O)Nc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)O)c1)C1COC1
• InChI: InChI=1S/C26H25ClFN5O5/c1-32(18-13-37-14-18)5-4-23(34)30-17-8-15(11-29-12-17)19-10-22(20-9-16(27)2-3-21(20)28)31-25-24(19)38-7-6-33(25)26(35)36/h2-3,8-12,18H,4-7,13-14H2,1H3,(H,30,34)(H,35,36)
• InChIKey: GWAPMMQHLPKTCX-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid?

The IUPAC name of 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid (CID 174224339) is 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid.

What is the SMILES notation for 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid?

The canonical SMILES for 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid is CN(CCC(=O)Nc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)O)c1)C1COC1.

What is the InChIKey of 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid?

The InChIKey is GWAPMMQHLPKTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O5/c1-32(18-13-37-14-18)5-4-23(34)30-17-8-15(11-29-12-17)19-10-22(20-9-16(27)2-3-21(20)28)31-25-24(19)38-7-6-33(25)26(35)36/h2-3,8-12,18H,4-7,13-14H2,1H3,(H,30,34)(H,35,36).

What are the key properties of 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid?

6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid has a molecular weight of 541.97 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid is sourced from PubChem (CID 174224339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).