(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

C26H26F4N2O3 — CID 166107597

IUPAC(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
SMILESC[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)C1CCC1F
InChIInChI=1S/C26H26F4N2O3/c1-14-11-26(13-35-12-23(33)31-26)22(32(14)25(34)20-5-6-21(20)29)9-15-3-2-4-19(24(15)30)16-7-17(27)10-18(28)8-16/h2-4,7-8,10,14,20-22H,5-6,9,11-13H2,1H3,(H,31,33)/t14-,20?,21?,22+,26-/m1/s1
InChIKeyDACUNYWGKTZLJL-PGCLAUQBSA-N
MW490.50 g/mol
LogP3.94
Rot. Bonds4

About (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

(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 (PubChem CID 166107597) has the molecular formula C26H26F4N2O3 and a molecular weight of 490.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166107597
Molecular FormulaC26H26F4N2O3
Molecular Weight490.50 g/mol
Exact Mass490.19
IUPAC Name(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
SMILESC[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)C1CCC1F
InChIInChI=1S/C26H26F4N2O3/c1-14-11-26(13-35-12-23(33)31-26)22(32(14)25(34)20-5-6-21(20)29)9-15-3-2-4-19(24(15)30)16-7-17(27)10-18(28)8-16/h2-4,7-8,10,14,20-22H,5-6,9,11-13H2,1H3,(H,31,33)/t14-,20?,21?,22+,26-/m1/s1
InChIKeyDACUNYWGKTZLJL-PGCLAUQBSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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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
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
(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
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
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-[[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
curium;1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-8-fluoro-9-oxa-6-aza-2-azanidaspiro[4.5]decan-7-one
CID 166107787

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)C1CCC1F.
What is the InChIKey of (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?
The InChIKey is DACUNYWGKTZLJL-PGCLAUQBSA-N. The full InChI is InChI=1S/C26H26F4N2O3/c1-14-11-26(13-35-12-23(33)31-26)22(32(14)25(34)20-5-6-21(20)29)9-15-3-2-4-19(24(15)30)16-7-17(27)10-18(28)8-16/h2-4,7-8,10,14,20-22H,5-6,9,11-13H2,1H3,(H,31,33)/t14-,20?,21?,22+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166107597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).