2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone

C18H17NO2 — CID 116550284

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
SMILESO=C(CC1Cc2ccccc21)C1CNc2ccccc2O1
InChIInChI=1S/C18H17NO2/c20-16(10-13-9-12-5-1-2-6-14(12)13)18-11-19-15-7-3-4-8-17(15)21-18/h1-8,13,18-19H,9-11H2
InChIKeyCHGSNWLHMGHGFF-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.16
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone (PubChem CID 116550284) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
PubChem CID116550284
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
SMILESO=C(CC1Cc2ccccc21)C1CNc2ccccc2O1
InChIInChI=1S/C18H17NO2/c20-16(10-13-9-12-5-1-2-6-14(12)13)18-11-19-15-7-3-4-8-17(15)21-18/h1-8,13,18-19H,9-11H2
InChIKeyCHGSNWLHMGHGFF-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone with MolForge

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Related Compounds

(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
CID 116550220
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
CID 116550383
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one
CID 106736134
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550378
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone
CID 116550173
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-piperidin-4-ylethanone
CID 116547626
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
CID 61158959
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 67626027
2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550365

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone (CID 116550284) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone is O=C(CC1Cc2ccccc21)C1CNc2ccccc2O1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The InChIKey is CHGSNWLHMGHGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c20-16(10-13-9-12-5-1-2-6-14(12)13)18-11-19-15-7-3-4-8-17(15)21-18/h1-8,13,18-19H,9-11H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone has a molecular weight of 279.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone is sourced from PubChem (CID 116550284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).