4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C28H29N3O5 — CID 46926713

IUPAC4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C28H29N3O5/c1-18-17-31(28(34)30-22-5-3-2-4-6-22)24-13-9-20(15-25(24)35-18)21-10-14-26(29-16-21)36-23-11-7-19(8-12-23)27(32)33/h2-6,9-10,13-16,18-19,23H,7-8,11-12,17H2,1H3,(H,30,34)(H,32,33)
InChIKeyPSLOZEYMGSBCBG-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.59
Rot. Bonds5

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

4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 46926713) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID46926713
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C28H29N3O5/c1-18-17-31(28(34)30-22-5-3-2-4-6-22)24-13-9-20(15-25(24)35-18)21-10-14-26(29-16-21)36-23-11-7-19(8-12-23)27(32)33/h2-6,9-10,13-16,18-19,23H,7-8,11-12,17H2,1H3,(H,30,34)(H,32,33)
InChIKeyPSLOZEYMGSBCBG-UHFFFAOYSA-N
XLogP5.59
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 46926713) is 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1.
What is the InChIKey of 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is PSLOZEYMGSBCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-18-17-31(28(34)30-22-5-3-2-4-6-22)24-13-9-20(15-25(24)35-18)21-10-14-26(29-16-21)36-23-11-7-19(8-12-23)27(32)33/h2-6,9-10,13-16,18-19,23H,7-8,11-12,17H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46926713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).