2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid

C24H21N3O4 — CID 59754567

IUPAC2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid
SMILESCc1cc2nc(NC(C(=O)O)c3ccccc3)oc(=O)c2c(C)c1Cc1cccnc1
InChIInChI=1S/C24H21N3O4/c1-14-11-19-20(15(2)18(14)12-16-7-6-10-25-13-16)23(30)31-24(26-19)27-21(22(28)29)17-8-4-3-5-9-17/h3-11,13,21H,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyLFSYVZSHYOXYPZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.03
Rot. Bonds6

About 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid

2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid (PubChem CID 59754567) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid
PubChem CID59754567
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid
SMILESCc1cc2nc(NC(C(=O)O)c3ccccc3)oc(=O)c2c(C)c1Cc1cccnc1
InChIInChI=1S/C24H21N3O4/c1-14-11-19-20(15(2)18(14)12-16-7-6-10-25-13-16)23(30)31-24(26-19)27-21(22(28)29)17-8-4-3-5-9-17/h3-11,13,21H,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyLFSYVZSHYOXYPZ-UHFFFAOYSA-N
XLogP4.03
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid (CID 59754567) is 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid is Cc1cc2nc(NC(C(=O)O)c3ccccc3)oc(=O)c2c(C)c1Cc1cccnc1.
What is the InChIKey of 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid?
The InChIKey is LFSYVZSHYOXYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-14-11-19-20(15(2)18(14)12-16-7-6-10-25-13-16)23(30)31-24(26-19)27-21(22(28)29)17-8-4-3-5-9-17/h3-11,13,21H,12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid?
2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid has a molecular weight of 415.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid is sourced from PubChem (CID 59754567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).