3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid

C31H31ClFN3O6 — CID 50995689

About 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid

3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 50995689) has the molecular formula C31H31ClFN3O6 and a molecular weight of 596.06 g/mol. Its IUPAC name is 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid
• PubChem CID: 50995689
• Molecular Formula: C31H31ClFN3O6
• Molecular Weight: 596.06 g/mol
• Exact Mass: 595.19
• IUPAC Name: 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid
• SMILES: C[C@@H]1Oc2ncc(Cl)cc2N(C2CCN(C(=O)c3ccc(-c4ccccc4OCC(C)(C)C(=O)O)cc3F)CC2)C1=O
• InChI: InChI=1S/C31H31ClFN3O6/c1-18-28(37)36(25-15-20(32)16-34-27(25)42-18)21-10-12-35(13-11-21)29(38)23-9-8-19(14-24(23)33)22-6-4-5-7-26(22)41-17-31(2,3)30(39)40/h4-9,14-16,18,21H,10-13,17H2,1-3H3,(H,39,40)/t18-/m0/s1
• InChIKey: SIIJWEFQXFZUCL-SFHVURJKSA-N
• XLogP: 5.45
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.06
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid (CID 50995689) is 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid is C[C@@H]1Oc2ncc(Cl)cc2N(C2CCN(C(=O)c3ccc(-c4ccccc4OCC(C)(C)C(=O)O)cc3F)CC2)C1=O.

What is the InChIKey of 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid?

The InChIKey is SIIJWEFQXFZUCL-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31ClFN3O6/c1-18-28(37)36(25-15-20(32)16-34-27(25)42-18)21-10-12-35(13-11-21)29(38)23-9-8-19(14-24(23)33)22-6-4-5-7-26(22)41-17-31(2,3)30(39)40/h4-9,14-16,18,21H,10-13,17H2,1-3H3,(H,39,40)/t18-/m0/s1.

What are the key properties of 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid?

3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 596.06 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 50995689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).