(2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C21H26N4O3 — CID 159682153

IUPAC(2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2c2noc(C3CCCCC3)n2)N1OCc1ccccc1
InChIInChI=1S/C21H26N4O3/c26-21-24-13-17(25(21)27-14-15-7-3-1-4-8-15)11-12-18(24)19-22-20(28-23-19)16-9-5-2-6-10-16/h1,3-4,7-8,16-18H,2,5-6,9-14H2/t17-,18+/m1/s1
InChIKeyPWHBESGROFTHBR-MSOLQXFVSA-N
MW382.46 g/mol
LogP4.19
Rot. Bonds5

About (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 159682153) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID159682153
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2c2noc(C3CCCCC3)n2)N1OCc1ccccc1
InChIInChI=1S/C21H26N4O3/c26-21-24-13-17(25(21)27-14-15-7-3-1-4-8-15)11-12-18(24)19-22-20(28-23-19)16-9-5-2-6-10-16/h1,3-4,7-8,16-18H,2,5-6,9-14H2/t17-,18+/m1/s1
InChIKeyPWHBESGROFTHBR-MSOLQXFVSA-N
XLogP4.19
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 140627312
6-phenylmethoxy-2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123468061
(2S,5R)-6-phenylmethoxy-2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123318311
(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 157148503
(2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158453094
(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158810716
2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123681526
(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 90073927
tert-butyl 4-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 86701384
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123345462

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 159682153) is (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N2C[C@@H](CC[C@H]2c2noc(C3CCCCC3)n2)N1OCc1ccccc1.
What is the InChIKey of (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is PWHBESGROFTHBR-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-21-24-13-17(25(21)27-14-15-7-3-1-4-8-15)11-12-18(24)19-22-20(28-23-19)16-9-5-2-6-10-16/h1,3-4,7-8,16-18H,2,5-6,9-14H2/t17-,18+/m1/s1.
What are the key properties of (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 382.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 159682153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).