4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid

C18H18N2O5 — CID 167843141

IUPAC4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCc1cccnc1C(O)C(=O)N1CCOc2cccc(C(=O)O)c2C1
InChIInChI=1S/C18H18N2O5/c1-11-4-3-7-19-15(11)16(21)17(22)20-8-9-25-14-6-2-5-12(18(23)24)13(14)10-20/h2-7,16,21H,8-10H2,1H3,(H,23,24)
InChIKeyCGRDIVGHPZNGDA-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.54
Rot. Bonds3

About 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid

4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (PubChem CID 167843141) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
PubChem CID167843141
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCc1cccnc1C(O)C(=O)N1CCOc2cccc(C(=O)O)c2C1
InChIInChI=1S/C18H18N2O5/c1-11-4-3-7-19-15(11)16(21)17(22)20-8-9-25-14-6-2-5-12(18(23)24)13(14)10-20/h2-7,16,21H,8-10H2,1H3,(H,23,24)
InChIKeyCGRDIVGHPZNGDA-UHFFFAOYSA-N
XLogP1.54
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The IUPAC name of 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (CID 167843141) is 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.
What is the SMILES notation for 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The canonical SMILES for 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is Cc1cccnc1C(O)C(=O)N1CCOc2cccc(C(=O)O)c2C1.
What is the InChIKey of 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The InChIKey is CGRDIVGHPZNGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-4-3-7-19-15(11)16(21)17(22)20-8-9-25-14-6-2-5-12(18(23)24)13(14)10-20/h2-7,16,21H,8-10H2,1H3,(H,23,24).
What are the key properties of 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is sourced from PubChem (CID 167843141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).