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

C27H22F4N4O5 — CID 146205434

IUPAC(3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
SMILESCn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIInChI=1S/C27H22F4N4O5/c1-33-11-18(10-32-33)15-2-4-20-16(8-15)6-7-26(20)24(37)35(25(38)40-26)13-23(36)34-12-17-9-19(28)3-5-21(17)39-14-22(34)27(29,30)31/h2-5,8-11,22H,6-7,12-14H2,1H3/t22-,26+/m0/s1
InChIKeyUCKMXJHUPXWWEG-BKMJKUGQSA-N
MW558.49 g/mol
LogP3.70
Rot. Bonds3

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

(3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione (PubChem CID 146205434) has the molecular formula C27H22F4N4O5 and a molecular weight of 558.49 g/mol. Its IUPAC name is (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione.

Molecular Properties

Compound Name(3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
PubChem CID146205434
Molecular FormulaC27H22F4N4O5
Molecular Weight558.49 g/mol
Exact Mass558.15
IUPAC Name(3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
SMILESCn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIInChI=1S/C27H22F4N4O5/c1-33-11-18(10-32-33)15-2-4-20-16(8-15)6-7-26(20)24(37)35(25(38)40-26)13-23(36)34-12-17-9-19(28)3-5-21(17)39-14-22(34)27(29,30)31/h2-5,8-11,22H,6-7,12-14H2,1H3/t22-,26+/m0/s1
InChIKeyUCKMXJHUPXWWEG-BKMJKUGQSA-N
XLogP3.70
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The IUPAC name of (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione (CID 146205434) is (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-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 (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The canonical SMILES for (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione is Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1.
What is the InChIKey of (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The InChIKey is UCKMXJHUPXWWEG-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H22F4N4O5/c1-33-11-18(10-32-33)15-2-4-20-16(8-15)6-7-26(20)24(37)35(25(38)40-26)13-23(36)34-12-17-9-19(28)3-5-21(17)39-14-22(34)27(29,30)31/h2-5,8-11,22H,6-7,12-14H2,1H3/t22-,26+/m0/s1.
What are the key properties of (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
(3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-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 558.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-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 146205434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).