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

C18H20N2O4 — CID 167902438

IUPAC4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCOc1ccc(CN2CCOc3cccc(C(=O)O)c3C2)c(C)n1
InChIInChI=1S/C18H20N2O4/c1-12-13(6-7-17(19-12)23-2)10-20-8-9-24-16-5-3-4-14(18(21)22)15(16)11-20/h3-7H,8-11H2,1-2H3,(H,21,22)
InChIKeyIAFFPLNBZLTHRE-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.49
Rot. Bonds4

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

4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (PubChem CID 167902438) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
PubChem CID167902438
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCOc1ccc(CN2CCOc3cccc(C(=O)O)c3C2)c(C)n1
InChIInChI=1S/C18H20N2O4/c1-12-13(6-7-17(19-12)23-2)10-20-8-9-24-16-5-3-4-14(18(21)22)15(16)11-20/h3-7H,8-11H2,1-2H3,(H,21,22)
InChIKeyIAFFPLNBZLTHRE-UHFFFAOYSA-N
XLogP2.49
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 167860763
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
CID 166267370
4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
CID 167923945
4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
CID 167867091
4-[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
CID 167843141
2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 166295131
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
4-[(6-methoxy-2-pyridinyl)methyl]morpholine-2-carboxylic acid
CID 63985912
CID 131887032
CID 131887032
6-[[18-[(6-carboxy-2-pyridinyl)methyl]-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaen-5-yl]methyl]pyridine-2-carboxylic acid
CID 166147362
2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide
CID 171907810
2-methyl-4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 69493099

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The IUPAC name of 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (CID 167902438) is 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.
What is the SMILES notation for 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The canonical SMILES for 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is COc1ccc(CN2CCOc3cccc(C(=O)O)c3C2)c(C)n1.
What is the InChIKey of 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The InChIKey is IAFFPLNBZLTHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-13(6-7-17(19-12)23-2)10-20-8-9-24-16-5-3-4-14(18(21)22)15(16)11-20/h3-7H,8-11H2,1-2H3,(H,21,22).
What are the key properties of 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is sourced from PubChem (CID 167902438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).