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2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride

C21H28ClFN4O3 — CID 154916045

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride
SMILESCOc1cc(-c2onc(N(C)C)c2C(=O)N2CCCC3(CCNC3)C2)ccc1F.Cl
InChIInChI=1S/C21H27FN4O3.ClH/c1-25(2)19-17(18(29-24-19)14-5-6-15(22)16(11-14)28-3)20(27)26-10-4-7-21(13-26)8-9-23-12-21;/h5-6,11,23H,4,7-10,12-13H2,1-3H3;1H
InChIKeyUKNRELIOJSBDKS-UHFFFAOYSA-N
MW438.93 g/mol
LogP3.19
Rot. Bonds4

About 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride

2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride (PubChem CID 154916045) has the molecular formula C21H28ClFN4O3 and a molecular weight of 438.93 g/mol. Its IUPAC name is 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride
PubChem CID154916045
Molecular FormulaC21H28ClFN4O3
Molecular Weight438.93 g/mol
Exact Mass438.18
IUPAC Name2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride
SMILESCOc1cc(-c2onc(N(C)C)c2C(=O)N2CCCC3(CCNC3)C2)ccc1F.Cl
InChIInChI=1S/C21H27FN4O3.ClH/c1-25(2)19-17(18(29-24-19)14-5-6-15(22)16(11-14)28-3)20(27)26-10-4-7-21(13-26)8-9-23-12-21;/h5-6,11,23H,4,7-10,12-13H2,1-3H3;1H
InChIKeyUKNRELIOJSBDKS-UHFFFAOYSA-N
XLogP3.19
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride?
The IUPAC name of 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride (CID 154916045) is 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride?
The canonical SMILES for 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride is COc1cc(-c2onc(N(C)C)c2C(=O)N2CCCC3(CCNC3)C2)ccc1F.Cl.
What is the InChIKey of 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride?
The InChIKey is UKNRELIOJSBDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3.ClH/c1-25(2)19-17(18(29-24-19)14-5-6-15(22)16(11-14)28-3)20(27)26-10-4-7-21(13-26)8-9-23-12-21;/h5-6,11,23H,4,7-10,12-13H2,1-3H3;1H.
What are the key properties of 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride?
2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride has a molecular weight of 438.93 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 154916045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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