2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline

C29H25NO2 — CID 143194327

IUPAC2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline
SMILESc1ccc(COC2(c3ccccc3)c3ccccc3C3OC3N2Cc2ccccc2)cc1
InChIInChI=1S/C29H25NO2/c1-4-12-22(13-5-1)20-30-28-27(32-28)25-18-10-11-19-26(25)29(30,24-16-8-3-9-17-24)31-21-23-14-6-2-7-15-23/h1-19,27-28H,20-21H2
InChIKeyFMVKDTRXEBHVES-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.02
Rot. Bonds6

About 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline

2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline (PubChem CID 143194327) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline.

Molecular Properties

Compound Name2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline
PubChem CID143194327
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline
SMILESc1ccc(COC2(c3ccccc3)c3ccccc3C3OC3N2Cc2ccccc2)cc1
InChIInChI=1S/C29H25NO2/c1-4-12-22(13-5-1)20-30-28-27(32-28)25-18-10-11-19-26(25)29(30,24-16-8-3-9-17-24)31-21-23-14-6-2-7-15-23/h1-19,27-28H,20-21H2
InChIKeyFMVKDTRXEBHVES-UHFFFAOYSA-N
XLogP6.02
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one
CID 70329811
2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde
CID 174540012
15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene
CID 102339470
8-phenylmethoxytricyclo[6.3.2.02,7]trideca-2,4,6,10,12-pentaen-9-one
CID 102339501
(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10689562
(1,2-dimethyl-3-phenylmethoxycyclopropyl)oxymethylbenzene
CID 90999367
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
bis[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 102597561
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
3-benzyl-2,2-diphenyloxirane
CID 134205006

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline?
The IUPAC name of 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline (CID 143194327) is 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline.
What is the SMILES notation for 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline?
The canonical SMILES for 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline is c1ccc(COC2(c3ccccc3)c3ccccc3C3OC3N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline?
The InChIKey is FMVKDTRXEBHVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c1-4-12-22(13-5-1)20-30-28-27(32-28)25-18-10-11-19-26(25)29(30,24-16-8-3-9-17-24)31-21-23-14-6-2-7-15-23/h1-19,27-28H,20-21H2.
What are the key properties of 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline?
2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline has a molecular weight of 419.52 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenyl-3-phenylmethoxy-1a,7b-dihydrooxireno[2,3-c]isoquinoline is sourced from PubChem (CID 143194327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).