2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid

C25H25N3O5 — CID 46926793

IUPAC2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C25H25N3O5/c1-25(2,23(29)30)16-33-22-11-9-18(15-26-22)17-8-10-20-21(14-17)32-13-12-28(20)24(31)27-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyPDZNRDXATSNWGR-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.67
Rot. Bonds6

About 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 46926793) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid
PubChem CID46926793
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C25H25N3O5/c1-25(2,23(29)30)16-33-22-11-9-18(15-26-22)17-8-10-20-21(14-17)32-13-12-28(20)24(31)27-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyPDZNRDXATSNWGR-UHFFFAOYSA-N
XLogP4.67
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid (CID 46926793) is 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid is CC(C)(COc1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is PDZNRDXATSNWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-25(2,23(29)30)16-33-22-11-9-18(15-26-22)17-8-10-20-21(14-17)32-13-12-28(20)24(31)27-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 46926793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).