(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H17N3O3 — CID 77083744

IUPAC(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1N[C@H]2CC[C@@H]1CN(C(=O)Cc1noc3ccccc13)C2
InChIInChI=1S/C16H17N3O3/c20-15(7-13-12-3-1-2-4-14(12)22-18-13)19-8-10-5-6-11(9-19)17-16(10)21/h1-4,10-11H,5-9H2,(H,17,21)/t10-,11+/m1/s1
InChIKeyAXSMVSPRQSHPBA-MNOVXSKESA-N
MW299.33 g/mol
LogP1.11
Rot. Bonds2

About (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 77083744) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID77083744
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1N[C@H]2CC[C@@H]1CN(C(=O)Cc1noc3ccccc13)C2
InChIInChI=1S/C16H17N3O3/c20-15(7-13-12-3-1-2-4-14(12)22-18-13)19-8-10-5-6-11(9-19)17-16(10)21/h1-4,10-11H,5-9H2,(H,17,21)/t10-,11+/m1/s1
InChIKeyAXSMVSPRQSHPBA-MNOVXSKESA-N
XLogP1.11
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133120605
2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164456
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979692
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 77083744) is (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1N[C@H]2CC[C@@H]1CN(C(=O)Cc1noc3ccccc13)C2.
What is the InChIKey of (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is AXSMVSPRQSHPBA-MNOVXSKESA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(7-13-12-3-1-2-4-14(12)22-18-13)19-8-10-5-6-11(9-19)17-16(10)21/h1-4,10-11H,5-9H2,(H,17,21)/t10-,11+/m1/s1.
What are the key properties of (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 299.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 77083744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).