1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one

C24H23F4N3O3 — CID 166107696

IUPAC1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
SMILESCC1CC2(COCC(=O)N2)C(Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)C1CN1F
InChIInChI=1S/C24H23F4N3O3/c1-13-9-24(12-34-11-21(32)29-24)20(31(13)23(33)19-10-30(19)28)7-14-3-2-4-18(22(14)27)15-5-16(25)8-17(26)6-15/h2-6,8,13,19-20H,7,9-12H2,1H3,(H,29,32)
InChIKeyJGCXEJQRRFGDIB-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.76
Rot. Bonds4

About 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one

1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 166107696) has the molecular formula C24H23F4N3O3 and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
PubChem CID166107696
Molecular FormulaC24H23F4N3O3
Molecular Weight477.46 g/mol
Exact Mass477.17
IUPAC Name1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
SMILESCC1CC2(COCC(=O)N2)C(Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)C1CN1F
InChIInChI=1S/C24H23F4N3O3/c1-13-9-24(12-34-11-21(32)29-24)20(31(13)23(33)19-10-30(19)28)7-14-3-2-4-18(22(14)27)15-5-16(25)8-17(26)6-15/h2-6,8,13,19-20H,7,9-12H2,1H3,(H,29,32)
InChIKeyJGCXEJQRRFGDIB-UHFFFAOYSA-N
XLogP2.76
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclopropanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107766
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclobutanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107597
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107492
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107488
(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107587
4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid
CID 174263213
benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263306
5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
CID 170605704
benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263006
benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 170605691
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 176719321

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one (CID 166107696) is 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one is CC1CC2(COCC(=O)N2)C(Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)C1CN1F.
What is the InChIKey of 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is JGCXEJQRRFGDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O3/c1-13-9-24(12-34-11-21(32)29-24)20(31(13)23(33)19-10-30(19)28)7-14-3-2-4-18(22(14)27)15-5-16(25)8-17(26)6-15/h2-6,8,13,19-20H,7,9-12H2,1H3,(H,29,32).
What are the key properties of 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 477.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 166107696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).