(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]

C16H19N3O — CID 121320555

IUPAC(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
SMILESCc1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
InChIInChI=1S/C16H19N3O/c1-11-2-3-13-14(8-11)19-10-16(20-15(19)17-13)9-18-6-4-12(16)5-7-18/h2-3,8,12H,4-7,9-10H2,1H3/t16-/m0/s1
InChIKeyRHRREOBZRURQPS-INIZCTEOSA-N
MW269.35 g/mol
LogP2.20
Rot. Bonds

About (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]

(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (PubChem CID 121320555) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].

Molecular Properties

Compound Name(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
PubChem CID121320555
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
SMILESCc1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
InChIInChI=1S/C16H19N3O/c1-11-2-3-13-14(8-11)19-10-16(20-15(19)17-13)9-18-6-4-12(16)5-7-18/h2-3,8,12H,4-7,9-10H2,1H3/t16-/m0/s1
InChIKeyRHRREOBZRURQPS-INIZCTEOSA-N
XLogP2.20
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The IUPAC name of (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (CID 121320555) is (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].
What is the SMILES notation for (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The canonical SMILES for (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is Cc1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3.
What is the InChIKey of (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The InChIKey is RHRREOBZRURQPS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-2-3-13-14(8-11)19-10-16(20-15(19)17-13)9-18-6-4-12(16)5-7-18/h2-3,8,12H,4-7,9-10H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] has a molecular weight of 269.35 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is sourced from PubChem (CID 121320555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).