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

C17H18N2O4 — CID 167923945

IUPAC4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCOc1ccnc(CN2CCOc3cccc(C(=O)O)c3C2)c1
InChIInChI=1S/C17H18N2O4/c1-22-13-5-6-18-12(9-13)10-19-7-8-23-16-4-2-3-14(17(20)21)15(16)11-19/h2-6,9H,7-8,10-11H2,1H3,(H,20,21)
InChIKeyUYTWCNLNWSGIDG-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.18
Rot. Bonds4

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

4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (PubChem CID 167923945) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
PubChem CID167923945
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCOc1ccnc(CN2CCOc3cccc(C(=O)O)c3C2)c1
InChIInChI=1S/C17H18N2O4/c1-22-13-5-6-18-12(9-13)10-19-7-8-23-16-4-2-3-14(17(20)21)15(16)11-19/h2-6,9H,7-8,10-11H2,1H3,(H,20,21)
InChIKeyUYTWCNLNWSGIDG-UHFFFAOYSA-N
XLogP2.18
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-methoxy-2-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-6-carboxylic acid
CID 167902438
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
CID 166267370
7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 136545789
7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56750336
4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
CID 167867091
1-[(4-methoxy-2-pyridinyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 167924639
[5-[(4-methoxy-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 91771840
(2R,3S)-2-[1-[(4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]oxolane-3-carboxamide
CID 128978853
N-hydroxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172715872
N-cyclobutyl-N-[(4R)-1-[(4-methoxy-2-pyridinyl)methyl]azepan-4-yl]methanesulfonamide
CID 129341023
N-[[5-[(4-methoxy-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]propanamide
CID 121495415
(3R)-3-(2-methoxyethyl)-1-[(4-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 97146296

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The IUPAC name of 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (CID 167923945) is 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The canonical SMILES for 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is COc1ccnc(CN2CCOc3cccc(C(=O)O)c3C2)c1.
What is the InChIKey of 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The InChIKey is UYTWCNLNWSGIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-13-5-6-18-12(9-13)10-19-7-8-23-16-4-2-3-14(17(20)21)15(16)11-19/h2-6,9H,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is sourced from PubChem (CID 167923945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).