2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

C20H28FN3O3 — CID 72905561

IUPAC2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(CCCOc1ccc(F)cc1)C2
InChIInChI=1S/C20H28FN3O3/c1-22(2)19(25)14-24-17-7-4-15(20(24)26)12-23(13-17)10-3-11-27-18-8-5-16(21)6-9-18/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyUMLSPXZXHUCYCI-DOTOQJQBSA-N
MW377.46 g/mol
LogP1.61
Rot. Bonds7

About 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 72905561) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID72905561
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(CCCOc1ccc(F)cc1)C2
InChIInChI=1S/C20H28FN3O3/c1-22(2)19(25)14-24-17-7-4-15(20(24)26)12-23(13-17)10-3-11-27-18-8-5-16(21)6-9-18/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyUMLSPXZXHUCYCI-DOTOQJQBSA-N
XLogP1.61
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72926473
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747346
2-[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70733295
3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 91834587
N,N-dimethyl-2-[(1R,5S)-7-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 133133330
(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138250
2-[1-[3-(4-fluorophenoxy)propyl]azetidin-3-yl]acetic acid
CID 64616475
2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70783249
N-cyclopropyl-N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]propanamide
CID 12050260
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
1-[3-(4-fluorophenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681363
3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane
CID 71923294

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 72905561) is 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(CCCOc1ccc(F)cc1)C2.
What is the InChIKey of 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is UMLSPXZXHUCYCI-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-22(2)19(25)14-24-17-7-4-15(20(24)26)12-23(13-17)10-3-11-27-18-8-5-16(21)6-9-18/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 377.46 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72905561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).