3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid

C27H20BrCl2F2NO5 — CID 135281714

IUPAC3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)cc(F)c2[C@]1(OCC1(F)COC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H20BrCl2F2NO5/c28-17-9-20-24(21(31)10-17)27(16-3-7-19(30)8-4-16,38-14-26(32)12-37-13-26)33(25(20)36)22(11-23(34)35)15-1-5-18(29)6-2-15/h1-10,22H,11-14H2,(H,34,35)/t22?,27-/m1/s1
InChIKeyNPJAACAJZAJCFZ-RZIURPKCSA-N
MW627.27 g/mol
LogP6.52
Rot. Bonds8

About 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid

3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid (PubChem CID 135281714) has the molecular formula C27H20BrCl2F2NO5 and a molecular weight of 627.27 g/mol. Its IUPAC name is 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid
PubChem CID135281714
Molecular FormulaC27H20BrCl2F2NO5
Molecular Weight627.27 g/mol
Exact Mass624.99
IUPAC Name3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)cc(F)c2[C@]1(OCC1(F)COC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H20BrCl2F2NO5/c28-17-9-20-24(21(31)10-17)27(16-3-7-19(30)8-4-16,38-14-26(32)12-37-13-26)33(25(20)36)22(11-23(34)35)15-1-5-18(29)6-2-15/h1-10,22H,11-14H2,(H,34,35)/t22?,27-/m1/s1
InChIKeyNPJAACAJZAJCFZ-RZIURPKCSA-N
XLogP6.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.27
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate
CID 137411537
(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 170204220
3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 135281618
3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 135347306
6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate
CID 142440937
3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one
CID 142440922
2-(4-chlorobenzoyl)-3-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid;ethyl (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]propanoate;ethyl (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoate
CID 161160384
(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid
CID 145283020
(2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid
CID 142440951
(2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid
CID 155034691
3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528121
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-hydroxyisoindol-1-one;1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-5-prop-1-en-2-ylisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 165060775

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid (CID 135281714) is 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)cc(F)c2[C@]1(OCC1(F)COC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is NPJAACAJZAJCFZ-RZIURPKCSA-N. The full InChI is InChI=1S/C27H20BrCl2F2NO5/c28-17-9-20-24(21(31)10-17)27(16-3-7-19(30)8-4-16,38-14-26(32)12-37-13-26)33(25(20)36)22(11-23(34)35)15-1-5-18(29)6-2-15/h1-10,22H,11-14H2,(H,34,35)/t22?,27-/m1/s1.
What are the key properties of 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid?
3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 627.27 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 135281714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).