2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid

C24H23ClFN3O5 — CID 46244116

About 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid

2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid (PubChem CID 46244116) has the molecular formula C24H23ClFN3O5 and a molecular weight of 487.92 g/mol. Its IUPAC name is 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid
• PubChem CID: 46244116
• Molecular Formula: C24H23ClFN3O5
• Molecular Weight: 487.92 g/mol
• Exact Mass: 487.13
• IUPAC Name: 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid
• SMILES: N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)c(OCC(=O)O)cc3O2)CC1
• InChI: InChI=1S/C24H23ClFN3O5/c25-17-9-18-20(10-19(17)33-13-22(30)31)34-21(12-28-18)23(32)29-7-5-24(14-27,6-8-29)11-15-1-3-16(26)4-2-15/h1-4,9-10,21,28H,5-8,11-13H2,(H,30,31)
• InChIKey: PJELNWAMXGVQOD-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.92
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid?

The IUPAC name of 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid (CID 46244116) is 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid?

The canonical SMILES for 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid is N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)c(OCC(=O)O)cc3O2)CC1.

What is the InChIKey of 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid?

The InChIKey is PJELNWAMXGVQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O5/c25-17-9-18-20(10-19(17)33-13-22(30)31)34-21(12-28-18)23(32)29-7-5-24(14-27,6-8-29)11-15-1-3-16(26)4-2-15/h1-4,9-10,21,28H,5-8,11-13H2,(H,30,31).

What are the key properties of 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid?

2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid has a molecular weight of 487.92 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]acetic acid is sourced from PubChem (CID 46244116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).