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

C27H29N3O5 — CID 46926717

IUPAC3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIInChI=1S/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyAQCJSILNHNZZTF-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.45
Rot. Bonds7

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

3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 46926717) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID46926717
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIInChI=1S/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyAQCJSILNHNZZTF-UHFFFAOYSA-N
XLogP5.45
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 46926717) is 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1.
What is the InChIKey of 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is AQCJSILNHNZZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 475.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46926717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).