8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one

C21H18N2O4 — CID 159085458

IUPAC8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(-c3cccc(OCCO)n3)ccc1O2
InChIInChI=1S/C21H18N2O4/c1-13-5-7-19-17(11-13)23-21(25)15-12-14(6-8-18(15)27-19)16-3-2-4-20(22-16)26-10-9-24/h2-8,11-12,24H,9-10H2,1H3,(H,23,25)
InChIKeyKBJVWZWVARNOKB-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.79
Rot. Bonds4

About 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one

8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 159085458) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID159085458
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(-c3cccc(OCCO)n3)ccc1O2
InChIInChI=1S/C21H18N2O4/c1-13-5-7-19-17(11-13)23-21(25)15-12-14(6-8-18(15)27-19)16-3-2-4-20(22-16)26-10-9-24/h2-8,11-12,24H,9-10H2,1H3,(H,23,25)
InChIKeyKBJVWZWVARNOKB-UHFFFAOYSA-N
XLogP3.79
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 159085458) is 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)NC(=O)c1cc(-c3cccc(OCCO)n3)ccc1O2.
What is the InChIKey of 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is KBJVWZWVARNOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-13-5-7-19-17(11-13)23-21(25)15-12-14(6-8-18(15)27-19)16-3-2-4-20(22-16)26-10-9-24/h2-8,11-12,24H,9-10H2,1H3,(H,23,25).
What are the key properties of 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 362.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 159085458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).