3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one

C17H22FN5O2 — CID 146072764

IUPAC3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCOC1CN(c2cccc(F)c2)C12CCN(C(=O)CCN=[N+]=[N-])CC2
InChIInChI=1S/C17H22FN5O2/c1-25-15-12-23(14-4-2-3-13(18)11-14)17(15)6-9-22(10-7-17)16(24)5-8-20-21-19/h2-4,11,15H,5-10,12H2,1H3
InChIKeyMSNDPUVABCUAPX-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.72
Rot. Bonds5

About 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one

3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one (PubChem CID 146072764) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one
PubChem CID146072764
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCOC1CN(c2cccc(F)c2)C12CCN(C(=O)CCN=[N+]=[N-])CC2
InChIInChI=1S/C17H22FN5O2/c1-25-15-12-23(14-4-2-3-13(18)11-14)17(15)6-9-22(10-7-17)16(24)5-8-20-21-19/h2-4,11,15H,5-10,12H2,1H3
InChIKeyMSNDPUVABCUAPX-UHFFFAOYSA-N
XLogP2.72
TPSA81.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 146072075
1-(cyclopropylmethyl)-7-[2-(3-fluorophenyl)acetyl]-3-methoxy-1,7-diazaspiro[3.5]nonan-2-one
CID 91911204
4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 110145954
1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid
CID 117017317
1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one
CID 155999886
(3-fluorophenyl)-[(5S)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 124967902
1-(4-azidopiperidin-1-yl)-2-(3-fluorophenyl)ethanone
CID 171999192
2-amino-1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]ethanone
CID 110146277
1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one
CID 167943333
2-(3-fluorophenyl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91917976
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methoxyacetamide
CID 110479175

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one?
The IUPAC name of 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one (CID 146072764) is 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one.
What is the SMILES notation for 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one?
The canonical SMILES for 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one is COC1CN(c2cccc(F)c2)C12CCN(C(=O)CCN=[N+]=[N-])CC2.
What is the InChIKey of 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one?
The InChIKey is MSNDPUVABCUAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-25-15-12-23(14-4-2-3-13(18)11-14)17(15)6-9-22(10-7-17)16(24)5-8-20-21-19/h2-4,11,15H,5-10,12H2,1H3.
What are the key properties of 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one?
3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one has a molecular weight of 347.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]propan-1-one is sourced from PubChem (CID 146072764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).