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

C17H18N2O3 — CID 154771275

IUPAC4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1ncccc1CN1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C17H18N2O3/c1-12-13(5-4-8-18-12)11-19-9-10-22-15-7-3-2-6-14(15)16(19)17(20)21/h2-8,16H,9-11H2,1H3,(H,20,21)
InChIKeyTVHRPIWPXBPDGW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.41
Rot. Bonds3

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

4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 154771275) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID154771275
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1ncccc1CN1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C17H18N2O3/c1-12-13(5-4-8-18-12)11-19-9-10-22-15-7-3-2-6-14(15)16(19)17(20)21/h2-8,16H,9-11H2,1H3,(H,20,21)
InChIKeyTVHRPIWPXBPDGW-UHFFFAOYSA-N
XLogP2.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 154771275) is 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is Cc1ncccc1CN1CCOc2ccccc2C1C(=O)O.
What is the InChIKey of 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is TVHRPIWPXBPDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-13(5-4-8-18-12)11-19-9-10-22-15-7-3-2-6-14(15)16(19)17(20)21/h2-8,16H,9-11H2,1H3,(H,20,21).
What are the key properties of 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 154771275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).