(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H25N3O3 — CID 122131235

IUPAC(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(c1onc2c1CCCC2)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H25N3O3/c26-21-16-10-11-17(25(21)12-15-6-2-1-3-7-15)14-24(13-16)22(27)20-18-8-4-5-9-19(18)23-28-20/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m0/s1
InChIKeyHBNJCXZKCUVHIV-DLBZAZTESA-N
MW379.46 g/mol
LogP2.82
Rot. Bonds3

About (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 122131235) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID122131235
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(c1onc2c1CCCC2)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H25N3O3/c26-21-16-10-11-17(25(21)12-15-6-2-1-3-7-15)14-24(13-16)22(27)20-18-8-4-5-9-19(18)23-28-20/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m0/s1
InChIKeyHBNJCXZKCUVHIV-DLBZAZTESA-N
XLogP2.82
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759645
(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164632539
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120768
(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746571
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126451869
(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714527
(1R,5S)-3-(5-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164636275
(1S,5R)-6-benzyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72914690
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(4-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125537

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 122131235) is (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(c1onc2c1CCCC2)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O.
What is the InChIKey of (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is HBNJCXZKCUVHIV-DLBZAZTESA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21-16-10-11-17(25(21)12-15-6-2-1-3-7-15)14-24(13-16)22(27)20-18-8-4-5-9-19(18)23-28-20/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m0/s1.
What are the key properties of (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 379.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 122131235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).