4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one

C16H15NO2 — CID 58157088

IUPAC4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCc1ccc(C2CCOc3ccccc3C2=O)cn1
InChIInChI=1S/C16H15NO2/c1-11-6-7-12(10-17-11)13-8-9-19-15-5-3-2-4-14(15)16(13)18/h2-7,10,13H,8-9H2,1H3
InChIKeyJYYPNZHHRUEXNQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.14
Rot. Bonds1

About 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one

4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 58157088) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID58157088
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCc1ccc(C2CCOc3ccccc3C2=O)cn1
InChIInChI=1S/C16H15NO2/c1-11-6-7-12(10-17-11)13-8-9-19-15-5-3-2-4-14(15)16(13)18/h2-7,10,13H,8-9H2,1H3
InChIKeyJYYPNZHHRUEXNQ-UHFFFAOYSA-N
XLogP3.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one (CID 58157088) is 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one is Cc1ccc(C2CCOc3ccccc3C2=O)cn1.
What is the InChIKey of 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is JYYPNZHHRUEXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-11-6-7-12(10-17-11)13-8-9-19-15-5-3-2-4-14(15)16(13)18/h2-7,10,13H,8-9H2,1H3.
What are the key properties of 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 253.30 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 58157088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).