ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate

C16H15NO3 — CID 165410270

IUPACethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate
SMILESCCOC(=O)C1Cc2cnccc2Oc2ccccc21
InChIInChI=1S/C16H15NO3/c1-2-19-16(18)13-9-11-10-17-8-7-14(11)20-15-6-4-3-5-12(13)15/h3-8,10,13H,2,9H2,1H3
InChIKeyPOQAFWLEUGNABF-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.08
Rot. Bonds2

About ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate

ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate (PubChem CID 165410270) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate
PubChem CID165410270
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Nameethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate
SMILESCCOC(=O)C1Cc2cnccc2Oc2ccccc21
InChIInChI=1S/C16H15NO3/c1-2-19-16(18)13-9-11-10-17-8-7-14(11)20-15-6-4-3-5-12(13)15/h3-8,10,13H,2,9H2,1H3
InChIKeyPOQAFWLEUGNABF-UHFFFAOYSA-N
XLogP3.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide
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ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate (CID 165410270) is ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate is CCOC(=O)C1Cc2cnccc2Oc2ccccc21.
What is the InChIKey of ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate?
The InChIKey is POQAFWLEUGNABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-19-16(18)13-9-11-10-17-8-7-14(11)20-15-6-4-3-5-12(13)15/h3-8,10,13H,2,9H2,1H3.
What are the key properties of ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate?
ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 165410270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).