6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione

C26H21BrFNO4 — CID 90835398

IUPAC6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione
SMILESCC(c1cc(Br)c(OCc2ccccc2)cc1F)C1C(=O)N2C(=O)OCC2c2ccccc21
InChIInChI=1S/C26H21BrFNO4/c1-15(19-11-20(27)23(12-21(19)28)32-13-16-7-3-2-4-8-16)24-18-10-6-5-9-17(18)22-14-33-26(31)29(22)25(24)30/h2-12,15,22,24H,13-14H2,1H3
InChIKeyNRJCPMCIFXDGTF-UHFFFAOYSA-N
MW510.36 g/mol
LogP6.09
Rot. Bonds5

About 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione

6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione (PubChem CID 90835398) has the molecular formula C26H21BrFNO4 and a molecular weight of 510.36 g/mol. Its IUPAC name is 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione.

Molecular Properties

Compound Name6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione
PubChem CID90835398
Molecular FormulaC26H21BrFNO4
Molecular Weight510.36 g/mol
Exact Mass509.06
IUPAC Name6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione
SMILESCC(c1cc(Br)c(OCc2ccccc2)cc1F)C1C(=O)N2C(=O)OCC2c2ccccc21
InChIInChI=1S/C26H21BrFNO4/c1-15(19-11-20(27)23(12-21(19)28)32-13-16-7-3-2-4-8-16)24-18-10-6-5-9-17(18)22-14-33-26(31)29(22)25(24)30/h2-12,15,22,24H,13-14H2,1H3
InChIKeyNRJCPMCIFXDGTF-UHFFFAOYSA-N
XLogP6.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.36
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione with MolForge

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Related Compounds

3-(methylaminomethyl)-4-(2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 54079592
2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole
CID 178077173
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 143671652
4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane
CID 143299162
2-amino-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]propan-1-ol
CID 541841
7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 91591578
(4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 10897373
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 134498468
(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 163648230
ethane;3-(3-fluoro-4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one;methanol
CID 142959688

Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione?
The IUPAC name of 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione (CID 90835398) is 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione.
What is the SMILES notation for 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione?
The canonical SMILES for 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione is CC(c1cc(Br)c(OCc2ccccc2)cc1F)C1C(=O)N2C(=O)OCC2c2ccccc21.
What is the InChIKey of 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione?
The InChIKey is NRJCPMCIFXDGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFNO4/c1-15(19-11-20(27)23(12-21(19)28)32-13-16-7-3-2-4-8-16)24-18-10-6-5-9-17(18)22-14-33-26(31)29(22)25(24)30/h2-12,15,22,24H,13-14H2,1H3.
What are the key properties of 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione?
6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione has a molecular weight of 510.36 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione is sourced from PubChem (CID 90835398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).