2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide

C25H21BrF4N2O5 — CID 118958219

IUPAC2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C1OC2(COCc3cc(Br)ccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)[C@@H](C1CC1)C(F)(F)F
InChIInChI=1S/C25H21BrF4N2O5/c26-17-5-8-19-16(9-17)12-36-13-24(19)22(34)32(23(35)37-24)11-20(33)31(10-14-1-6-18(27)7-2-14)21(15-3-4-15)25(28,29)30/h1-2,5-9,15,21H,3-4,10-13H2/t21-,24?/m0/s1
InChIKeySYBQRLKKOCWNEC-XEGCMXMBSA-N
MW585.35 g/mol
LogP4.66
Rot. Bonds6

About 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide

2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 118958219) has the molecular formula C25H21BrF4N2O5 and a molecular weight of 585.35 g/mol. Its IUPAC name is 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID118958219
Molecular FormulaC25H21BrF4N2O5
Molecular Weight585.35 g/mol
Exact Mass584.06
IUPAC Name2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C1OC2(COCc3cc(Br)ccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)[C@@H](C1CC1)C(F)(F)F
InChIInChI=1S/C25H21BrF4N2O5/c26-17-5-8-19-16(9-17)12-36-13-24(19)22(34)32(23(35)37-24)11-20(33)31(10-14-1-6-18(27)7-2-14)21(15-3-4-15)25(28,29)30/h1-2,5-9,15,21H,3-4,10-13H2/t21-,24?/m0/s1
InChIKeySYBQRLKKOCWNEC-XEGCMXMBSA-N
XLogP4.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 118958219) is 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide is O=C1OC2(COCc3cc(Br)ccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)[C@@H](C1CC1)C(F)(F)F.
What is the InChIKey of 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is SYBQRLKKOCWNEC-XEGCMXMBSA-N. The full InChI is InChI=1S/C25H21BrF4N2O5/c26-17-5-8-19-16(9-17)12-36-13-24(19)22(34)32(23(35)37-24)11-20(33)31(10-14-1-6-18(27)7-2-14)21(15-3-4-15)25(28,29)30/h1-2,5-9,15,21H,3-4,10-13H2/t21-,24?/m0/s1.
What are the key properties of 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 585.35 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2',4'-dioxospiro[1,3-dihydroisochromene-4,5'-1,3-oxazolidine]-3'-yl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 118958219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).