(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

C24H34FN3O5 — CID 133071758

IUPAC(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)CCOc1cccc(F)c1)CC2
InChIInChI=1S/C24H34FN3O5/c1-18-22(30)26-11-16-32-14-3-2-8-24(23(31)27-18)9-12-28(13-10-24)21(29)7-15-33-20-6-4-5-19(25)17-20/h4-6,17-18H,2-3,7-16H2,1H3,(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyJJHJQWSUCZUWHL-SFHVURJKSA-N
MW463.55 g/mol
LogP2.02
Rot. Bonds4

About (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 133071758) has the molecular formula C24H34FN3O5 and a molecular weight of 463.55 g/mol. Its IUPAC name is (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
PubChem CID133071758
Molecular FormulaC24H34FN3O5
Molecular Weight463.55 g/mol
Exact Mass463.25
IUPAC Name(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)CCOc1cccc(F)c1)CC2
InChIInChI=1S/C24H34FN3O5/c1-18-22(30)26-11-16-32-14-3-2-8-24(23(31)27-18)9-12-28(13-10-24)21(29)7-15-33-20-6-4-5-19(25)17-20/h4-6,17-18H,2-3,7-16H2,1H3,(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyJJHJQWSUCZUWHL-SFHVURJKSA-N
XLogP2.02
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione with MolForge

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Related Compounds

(9S)-3-(3-methoxybenzoyl)-9-methyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065286
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 136727271
(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065187
(7S)-1'-[3-(3-fluorophenoxy)propanoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133071467
3-(3-fluorophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93041279
(9S)-9-methyl-3-[5-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133073879
3-(3-fluorophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916919
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692495
(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133073672

Frequently Asked Questions

What is the IUPAC name of (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The IUPAC name of (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 133071758) is (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.
What is the SMILES notation for (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The canonical SMILES for (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)CCOc1cccc(F)c1)CC2.
What is the InChIKey of (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The InChIKey is JJHJQWSUCZUWHL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H34FN3O5/c1-18-22(30)26-11-16-32-14-3-2-8-24(23(31)27-18)9-12-28(13-10-24)21(29)7-15-33-20-6-4-5-19(25)17-20/h4-6,17-18H,2-3,7-16H2,1H3,(H,26,30)(H,27,31)/t18-/m0/s1.
What are the key properties of (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 463.55 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 133071758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).