(1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one

C26H25NO2 — CID 11728700

IUPAC(1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
SMILESO=C1[C@H](Cc2ccccc2)[C@H]2O[C@H]2[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C26H25NO2/c28-26-22(16-19-10-4-1-5-11-19)24-25(29-24)23(17-20-12-6-2-7-13-20)27(26)18-21-14-8-3-9-15-21/h1-15,22-25H,16-18H2/t22-,23+,24-,25+/m1/s1
InChIKeySADKSMVEUJFKPL-RCTAOEEJSA-N
MW383.49 g/mol
LogP4.27
Rot. Bonds6

About (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one

(1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one (PubChem CID 11728700) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one.

Molecular Properties

Compound Name(1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
PubChem CID11728700
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name(1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
SMILESO=C1[C@H](Cc2ccccc2)[C@H]2O[C@H]2[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C26H25NO2/c28-26-22(16-19-10-4-1-5-11-19)24-25(29-24)23(17-20-12-6-2-7-13-20)27(26)18-21-14-8-3-9-15-21/h1-15,22-25H,16-18H2/t22-,23+,24-,25+/m1/s1
InChIKeySADKSMVEUJFKPL-RCTAOEEJSA-N
XLogP4.27
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one with MolForge

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Related Compounds

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(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
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(3R,4S)-1-benzyl-4-(hydroxymethyl)-3-phenylazetidin-2-one
CID 23243964
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CID 118705645
(4S)-3,4-dibenzyl-1,3-oxazolidine-2,5-dione
CID 170762067
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CID 46229122
(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 15895933
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
methyl (1R,4S,5S,7R)-3-benzyl-4-(hydroxymethyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11098837
3,4-dibenzyl-3H-1,2,4-triazole-5-thione
CID 24870433
(2S)-2,6-diaminohexanoic acid;3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 175888836

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The IUPAC name of (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one (CID 11728700) is (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one.
What is the SMILES notation for (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The canonical SMILES for (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one is O=C1[C@H](Cc2ccccc2)[C@H]2O[C@H]2[C@H](Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The InChIKey is SADKSMVEUJFKPL-RCTAOEEJSA-N. The full InChI is InChI=1S/C26H25NO2/c28-26-22(16-19-10-4-1-5-11-19)24-25(29-24)23(17-20-12-6-2-7-13-20)27(26)18-21-14-8-3-9-15-21/h1-15,22-25H,16-18H2/t22-,23+,24-,25+/m1/s1.
What are the key properties of (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
(1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one has a molecular weight of 383.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one is sourced from PubChem (CID 11728700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).