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

C21H24N2O4 — CID 70853726

IUPAC4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCC1CNc2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C21H24N2O4/c1-13-11-22-18-8-4-15(10-19(18)26-13)16-5-9-20(23-12-16)27-17-6-2-14(3-7-17)21(24)25/h4-5,8-10,12-14,17,22H,2-3,6-7,11H2,1H3,(H,24,25)
InChIKeyWBZHRFGHZXAYOP-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.96
Rot. Bonds4

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

4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 70853726) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID70853726
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCC1CNc2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C21H24N2O4/c1-13-11-22-18-8-4-15(10-19(18)26-13)16-5-9-20(23-12-16)27-17-6-2-14(3-7-17)21(24)25/h4-5,8-10,12-14,17,22H,2-3,6-7,11H2,1H3,(H,24,25)
InChIKeyWBZHRFGHZXAYOP-UHFFFAOYSA-N
XLogP3.96
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.96
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-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 70853726) is 4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CC1CNc2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1.
What is the InChIKey of 4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is WBZHRFGHZXAYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-11-22-18-8-4-15(10-19(18)26-13)16-5-9-20(23-12-16)27-17-6-2-14(3-7-17)21(24)25/h4-5,8-10,12-14,17,22H,2-3,6-7,11H2,1H3,(H,24,25).
What are the key properties of 4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70853726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).