2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

C25H21F2N3O5 — CID 46034625

IUPAC2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(C(=O)NCc1cccnc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21
InChIInChI=1S/C25H21F2N3O5/c1-15(25(33)29-12-16-3-2-8-28-11-16)30-20-9-17(4-6-23(20)35-14-24(30)32)21(31)13-34-22-7-5-18(26)10-19(22)27/h2-11,15H,12-14H2,1H3,(H,29,33)
InChIKeyCGZWOGTZIRAMQC-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.05
Rot. Bonds8

About 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 46034625) has the molecular formula C25H21F2N3O5 and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID46034625
Molecular FormulaC25H21F2N3O5
Molecular Weight481.46 g/mol
Exact Mass481.14
IUPAC Name2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(C(=O)NCc1cccnc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21
InChIInChI=1S/C25H21F2N3O5/c1-15(25(33)29-12-16-3-2-8-28-11-16)30-20-9-17(4-6-23(20)35-14-24(30)32)21(31)13-34-22-7-5-18(26)10-19(22)27/h2-11,15H,12-14H2,1H3,(H,29,33)
InChIKeyCGZWOGTZIRAMQC-UHFFFAOYSA-N
XLogP3.05
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 46034625) is 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide is CC(C(=O)NCc1cccnc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21.
What is the InChIKey of 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is CGZWOGTZIRAMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O5/c1-15(25(33)29-12-16-3-2-8-28-11-16)30-20-9-17(4-6-23(20)35-14-24(30)32)21(31)13-34-22-7-5-18(26)10-19(22)27/h2-11,15H,12-14H2,1H3,(H,29,33).
What are the key properties of 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 481.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 46034625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).