2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid

C16H16N2O3 — CID 63190487

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H16N2O3/c1-11-6-7-13(16(19)20)15(17-11)18-8-9-21-14-5-3-2-4-12(14)10-18/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyMQKZMZHHUBEVOV-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.49
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid (PubChem CID 63190487) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid
PubChem CID63190487
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H16N2O3/c1-11-6-7-13(16(19)20)15(17-11)18-8-9-21-14-5-3-2-4-12(14)10-18/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyMQKZMZHHUBEVOV-UHFFFAOYSA-N
XLogP2.49
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553920
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63190582
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424418
4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 63192669
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63193098
2-(4,4-dimethylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 62930201
4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 102751070
[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,5-dimethylpyrimidin-4-yl]hydrazine
CID 80907415
2-[3-(dimethylamino)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 63174772
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid
CID 50807141
2-(3,5-dimethylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 62710003
ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
CID 80569082

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid (CID 63190487) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid?
The InChIKey is MQKZMZHHUBEVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-6-7-13(16(19)20)15(17-11)18-8-9-21-14-5-3-2-4-12(14)10-18/h2-7H,8-10H2,1H3,(H,19,20).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 63190487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).