2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol

C15H17NO3 — CID 123928186

IUPAC2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol
SMILESOc1c2c(c(O)n1Cc1ccccc1)CCOCC2
InChIInChI=1S/C15H17NO3/c17-14-12-6-8-19-9-7-13(12)15(18)16(14)10-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2
InChIKeyQBCDPKBWOLJYOZ-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.06
Rot. Bonds2

About 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol

2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol (PubChem CID 123928186) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol.

Molecular Properties

Compound Name2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol
PubChem CID123928186
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol
SMILESOc1c2c(c(O)n1Cc1ccccc1)CCOCC2
InChIInChI=1S/C15H17NO3/c17-14-12-6-8-19-9-7-13(12)15(18)16(14)10-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2
InChIKeyQBCDPKBWOLJYOZ-UHFFFAOYSA-N
XLogP2.06
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol with MolForge

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Related Compounds

3-Benzyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53753688
3-Ethenyl-1-ethyl-4-phenylpyrrole-2,5-diol
CID 53913084
2-Benzyl-4,7-dihydroisoindole-1,3-diol
CID 54163595
4-(3-Hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol
CID 54198259
2-(2-Phenylethyl)-4,5-dihydroisoindole-1,3-diol
CID 54244494
2-(2-Phenylethyl)-4,7-dihydroisoindole-1,3-diol
CID 54432012
2-(2-Hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
CID 54441142
2-[Hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol
CID 54521742
2-benzyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol
CID 57167775
1-(2-Ethoxyethyl)-3,4-diphenylpyrrole-2,5-diol
CID 90753025
4-[3-(3-Phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
CID 90932591
1-Butyl-3,4-diphenylpyrrole-2,5-diol
CID 90972350

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol?
The IUPAC name of 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol (CID 123928186) is 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol.
What is the SMILES notation for 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol?
The canonical SMILES for 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol is Oc1c2c(c(O)n1Cc1ccccc1)CCOCC2.
What is the InChIKey of 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol?
The InChIKey is QBCDPKBWOLJYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14-12-6-8-19-9-7-13(12)15(18)16(14)10-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2.
What are the key properties of 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol?
2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol has a molecular weight of 259.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol is sourced from PubChem (CID 123928186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).