3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C16H16N2O3 — CID 122437929

IUPAC3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC1COc2cc(C(=O)O)ccc2CN1c1ccccn1
InChIInChI=1S/C16H16N2O3/c1-11-10-21-14-8-12(16(19)20)5-6-13(14)9-18(11)15-4-2-3-7-17-15/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyHHEDZSWLNQFCEA-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.57
Rot. Bonds2

About 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122437929) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122437929
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC1COc2cc(C(=O)O)ccc2CN1c1ccccn1
InChIInChI=1S/C16H16N2O3/c1-11-10-21-14-8-12(16(19)20)5-6-13(14)9-18(11)15-4-2-3-7-17-15/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyHHEDZSWLNQFCEA-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122437929) is 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is CC1COc2cc(C(=O)O)ccc2CN1c1ccccn1.
What is the InChIKey of 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is HHEDZSWLNQFCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-10-21-14-8-12(16(19)20)5-6-13(14)9-18(11)15-4-2-3-7-17-15/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122437929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).