11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile

C18H18N2O2 — CID 70385483

IUPAC11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile
SMILESCNCCC1(O)c2cc(C#N)ccc2COc2ccccc21
InChIInChI=1S/C18H18N2O2/c1-20-9-8-18(21)15-4-2-3-5-17(15)22-12-14-7-6-13(11-19)10-16(14)18/h2-7,10,20-21H,8-9,12H2,1H3
InChIKeyAGZYFEJTCAXUQR-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.30
Rot. Bonds3

About 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile

11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile (PubChem CID 70385483) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile.

Molecular Properties

Compound Name11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile
PubChem CID70385483
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile
SMILESCNCCC1(O)c2cc(C#N)ccc2COc2ccccc21
InChIInChI=1S/C18H18N2O2/c1-20-9-8-18(21)15-4-2-3-5-17(15)22-12-14-7-6-13(11-19)10-16(14)18/h2-7,10,20-21H,8-9,12H2,1H3
InChIKeyAGZYFEJTCAXUQR-UHFFFAOYSA-N
XLogP2.30
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile?
The IUPAC name of 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile (CID 70385483) is 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile.
What is the SMILES notation for 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile?
The canonical SMILES for 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile is CNCCC1(O)c2cc(C#N)ccc2COc2ccccc21.
What is the InChIKey of 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile?
The InChIKey is AGZYFEJTCAXUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-20-9-8-18(21)15-4-2-3-5-17(15)22-12-14-7-6-13(11-19)10-16(14)18/h2-7,10,20-21H,8-9,12H2,1H3.
What are the key properties of 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile?
11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-11-[2-(methylamino)ethyl]-6H-benzo[c][1]benzoxepine-9-carbonitrile is sourced from PubChem (CID 70385483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).