2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one

C25H23NO2 — CID 70034914

IUPAC2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
SMILESCc1ccc(/C=C/c2ccc3c(c2)C(=O)c2ccccc2CO3)nc1C(C)C
InChIInChI=1S/C25H23NO2/c1-16(2)24-17(3)8-11-20(26-24)12-9-18-10-13-23-22(14-18)25(27)21-7-5-4-6-19(21)15-28-23/h4-14,16H,15H2,1-3H3/b12-9+
InChIKeySDTGBFOPRKHGDS-FMIVXFBMSA-N
MW369.46 g/mol
LogP5.81
Rot. Bonds3

About 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one

2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 70034914) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
PubChem CID70034914
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
SMILESCc1ccc(/C=C/c2ccc3c(c2)C(=O)c2ccccc2CO3)nc1C(C)C
InChIInChI=1S/C25H23NO2/c1-16(2)24-17(3)8-11-20(26-24)12-9-18-10-13-23-22(14-18)25(27)21-7-5-4-6-19(21)15-28-23/h4-14,16H,15H2,1-3H3/b12-9+
InChIKeySDTGBFOPRKHGDS-FMIVXFBMSA-N
XLogP5.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one with MolForge

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Related Compounds

2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
CID 70034739
2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
CID 70033856
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one
CID 90926014
N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione
CID 54488328
2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9,10-dione
CID 15152091
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 174214263
[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 165413354
[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
CID 10806985
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate
CID 70034795

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one (CID 70034914) is 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one is Cc1ccc(/C=C/c2ccc3c(c2)C(=O)c2ccccc2CO3)nc1C(C)C.
What is the InChIKey of 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is SDTGBFOPRKHGDS-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H23NO2/c1-16(2)24-17(3)8-11-20(26-24)12-9-18-10-13-23-22(14-18)25(27)21-7-5-4-6-19(21)15-28-23/h4-14,16H,15H2,1-3H3/b12-9+.
What are the key properties of 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 369.46 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 70034914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).