3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione

C28H24F4N4O4 — CID 146204953

IUPAC3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
SMILESCn1cc(-c2ccc3c(c2)CCC32OC(=O)N(CC(=O)N3Cc4ccc(F)cc4CC[C@H]3C(F)(F)F)C2=O)cn1
InChIInChI=1S/C28H24F4N4O4/c1-34-13-20(12-33-34)16-3-6-22-18(10-16)8-9-27(22)25(38)36(26(39)40-27)15-24(37)35-14-19-2-5-21(29)11-17(19)4-7-23(35)28(30,31)32/h2-3,5-6,10-13,23H,4,7-9,14-15H2,1H3/t23-,27?/m0/s1
InChIKeyFEVOINGIFCGLQB-DCCUJTHKSA-N
MW556.52 g/mol
LogP4.25
Rot. Bonds3

About 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione

3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione (PubChem CID 146204953) has the molecular formula C28H24F4N4O4 and a molecular weight of 556.52 g/mol. Its IUPAC name is 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
PubChem CID146204953
Molecular FormulaC28H24F4N4O4
Molecular Weight556.52 g/mol
Exact Mass556.17
IUPAC Name3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
SMILESCn1cc(-c2ccc3c(c2)CCC32OC(=O)N(CC(=O)N3Cc4ccc(F)cc4CC[C@H]3C(F)(F)F)C2=O)cn1
InChIInChI=1S/C28H24F4N4O4/c1-34-13-20(12-33-34)16-3-6-22-18(10-16)8-9-27(22)25(38)36(26(39)40-27)15-24(37)35-14-19-2-5-21(29)11-17(19)4-7-23(35)28(30,31)32/h2-3,5-6,10-13,23H,4,7-9,14-15H2,1H3/t23-,27?/m0/s1
InChIKeyFEVOINGIFCGLQB-DCCUJTHKSA-N
XLogP4.25
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione with MolForge

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Related Compounds

3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione
CID 146205454
N-(4-aminocyclohexyl)-N-[(4-fluorophenyl)methyl]-2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
CID 118957117
3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7-(1-methylpyrazol-4-yl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 146205241
tert-butyl N-[1-[[3-[2-[(3R)-3-cyclopropyl-7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]cyclopropyl]carbamate
CID 149075992
1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea
CID 146204970
1-[(5S)-3-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146205382
1-[(5R)-3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146205373
1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146205069
[(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid
CID 118957312
6-amino-3'-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
CID 167026304
tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
CID 118958129
N-[(4-fluorophenyl)methyl]-2-[(3R)-6-(6-methoxy-3-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118957784

Frequently Asked Questions

What is the IUPAC name of 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The IUPAC name of 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione (CID 146204953) is 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione.
What is the SMILES notation for 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The canonical SMILES for 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione is Cn1cc(-c2ccc3c(c2)CCC32OC(=O)N(CC(=O)N3Cc4ccc(F)cc4CC[C@H]3C(F)(F)F)C2=O)cn1.
What is the InChIKey of 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The InChIKey is FEVOINGIFCGLQB-DCCUJTHKSA-N. The full InChI is InChI=1S/C28H24F4N4O4/c1-34-13-20(12-33-34)16-3-6-22-18(10-16)8-9-27(22)25(38)36(26(39)40-27)15-24(37)35-14-19-2-5-21(29)11-17(19)4-7-23(35)28(30,31)32/h2-3,5-6,10-13,23H,4,7-9,14-15H2,1H3/t23-,27?/m0/s1.
What are the key properties of 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione has a molecular weight of 556.52 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione is sourced from PubChem (CID 146204953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).