N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide

C21H28FN3O4 — CID 172662874

IUPACN-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide
SMILESCN(C)CC1CC2(CCN(C(=O)CCNC(=O)c3ccc(F)cc3)CC2)C(=O)O1
InChIInChI=1S/C21H28FN3O4/c1-24(2)14-17-13-21(20(28)29-17)8-11-25(12-9-21)18(26)7-10-23-19(27)15-3-5-16(22)6-4-15/h3-6,17H,7-14H2,1-2H3,(H,23,27)
InChIKeyZTNIKWIRCQFARY-UHFFFAOYSA-N
MW405.47 g/mol
LogP1.43
Rot. Bonds6

About N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide

N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide (PubChem CID 172662874) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide
PubChem CID172662874
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC NameN-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide
SMILESCN(C)CC1CC2(CCN(C(=O)CCNC(=O)c3ccc(F)cc3)CC2)C(=O)O1
InChIInChI=1S/C21H28FN3O4/c1-24(2)14-17-13-21(20(28)29-17)8-11-25(12-9-21)18(26)7-10-23-19(27)15-3-5-16(22)6-4-15/h3-6,17H,7-14H2,1-2H3,(H,23,27)
InChIKeyZTNIKWIRCQFARY-UHFFFAOYSA-N
XLogP1.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669999
N-[3-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]-4-fluorobenzamide
CID 56887303
4-fluoro-N-[3-(10-methyl-3,10-diazaspiro[5.6]dodecan-3-yl)-3-oxopropyl]benzamide
CID 56747786
4-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 46577163
8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668694
4-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 47250876
3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172657954
3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172911046
4-fluoro-N-[3-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzamide
CID 135094171
7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid
CID 172912347
4-fluoro-N-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]benzamide
CID 110903684
3-[(dimethylamino)methyl]-8-(1H-indazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664716

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide (CID 172662874) is N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide is CN(C)CC1CC2(CCN(C(=O)CCNC(=O)c3ccc(F)cc3)CC2)C(=O)O1.
What is the InChIKey of N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide?
The InChIKey is ZTNIKWIRCQFARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-24(2)14-17-13-21(20(28)29-17)8-11-25(12-9-21)18(26)7-10-23-19(27)15-3-5-16(22)6-4-15/h3-6,17H,7-14H2,1-2H3,(H,23,27).
What are the key properties of N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide?
N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide has a molecular weight of 405.47 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide is sourced from PubChem (CID 172662874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).