(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H23N5O2 — CID 133111395

IUPAC(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ncc[nH]1)C2
InChIInChI=1S/C17H23N5O2/c1-11-15(12(2)24-20-11)9-22-14-4-3-13(17(22)23)7-21(8-14)10-16-18-5-6-19-16/h5-6,13-14H,3-4,7-10H2,1-2H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyLBTKGSGHSYWLCY-KGLIPLIRSA-N
MW329.40 g/mol
LogP1.64
Rot. Bonds4

About (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133111395) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133111395
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ncc[nH]1)C2
InChIInChI=1S/C17H23N5O2/c1-11-15(12(2)24-20-11)9-22-14-4-3-13(17(22)23)7-21(8-14)10-16-18-5-6-19-16/h5-6,13-14H,3-4,7-10H2,1-2H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyLBTKGSGHSYWLCY-KGLIPLIRSA-N
XLogP1.64
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133111395) is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ncc[nH]1)C2.
What is the InChIKey of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is LBTKGSGHSYWLCY-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11-15(12(2)24-20-11)9-22-14-4-3-13(17(22)23)7-21(8-14)10-16-18-5-6-19-16/h5-6,13-14H,3-4,7-10H2,1-2H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 329.40 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133111395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).