(5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C27H28N2O2 — CID 175037705

IUPAC(5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(OCc2ccccc2)[C@@H]2CCC(Cc3ccccc3)(Cc3ccccc3)N1C2
InChIInChI=1S/C27H28N2O2/c30-26-28-20-25(29(26)31-21-24-14-8-3-9-15-24)16-17-27(28,18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23/h1-15,25H,16-21H2/t25-/m1/s1
InChIKeyJKJXDJMNDWPFHY-RUZDIDTESA-N
MW412.53 g/mol
LogP5.24
Rot. Bonds7

About (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

(5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 175037705) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID175037705
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(OCc2ccccc2)[C@@H]2CCC(Cc3ccccc3)(Cc3ccccc3)N1C2
InChIInChI=1S/C27H28N2O2/c30-26-28-20-25(29(26)31-21-24-14-8-3-9-15-24)16-17-27(28,18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23/h1-15,25H,16-21H2/t25-/m1/s1
InChIKeyJKJXDJMNDWPFHY-RUZDIDTESA-N
XLogP5.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S,5R)-2-(dichloromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346776
2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123345462
(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158113757
(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione
CID 134363411
ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144936982
(4R)-4-methyl-1-phenylmethoxyazetidin-2-one
CID 16752815
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
(4R)-1-butyl-4-methyl-3-phenylmethoxyimidazolidin-2-one
CID 134374848
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(3S,4R)-3,4-dimethyl-1-phenylmethoxyazetidin-2-one
CID 10104396
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393

Frequently Asked Questions

What is the IUPAC name of (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 175037705) is (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(OCc2ccccc2)[C@@H]2CCC(Cc3ccccc3)(Cc3ccccc3)N1C2.
What is the InChIKey of (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is JKJXDJMNDWPFHY-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O2/c30-26-28-20-25(29(26)31-21-24-14-8-3-9-15-24)16-17-27(28,18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23/h1-15,25H,16-21H2/t25-/m1/s1.
What are the key properties of (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 412.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 175037705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).