3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one

C30H31Cl2FN2O3 — CID 145283200

IUPAC3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OC)c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C30H31Cl2FN2O3/c1-3-29(37,19-7-5-4-6-8-19)21-15-25-27(26(33)16-21)30(38-2,20-9-11-22(31)12-10-20)35(28(25)36)18-24-14-13-23(32)17-34-24/h9-17,19,37H,3-8,18H2,1-2H3
InChIKeyGQJYWQDSBMCHOW-UHFFFAOYSA-N
MW557.49 g/mol
LogP7.21
Rot. Bonds7

About 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one

3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one (PubChem CID 145283200) has the molecular formula C30H31Cl2FN2O3 and a molecular weight of 557.49 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
PubChem CID145283200
Molecular FormulaC30H31Cl2FN2O3
Molecular Weight557.49 g/mol
Exact Mass556.17
IUPAC Name3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OC)c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C30H31Cl2FN2O3/c1-3-29(37,19-7-5-4-6-8-19)21-15-25-27(26(33)16-21)30(38-2,20-9-11-22(31)12-10-20)35(28(25)36)18-24-14-13-23(32)17-34-24/h9-17,19,37H,3-8,18H2,1-2H3
InChIKeyGQJYWQDSBMCHOW-UHFFFAOYSA-N
XLogP7.21
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
CID 135281582
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145283199
6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 142440651
(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-N,1-dimethoxy-N-methyl-3-oxoisoindole-5-carboxamide
CID 135282786
N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
CID 150029434
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
CID 137498019
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
CID 175309509
(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)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one
CID 149248385
2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid
CID 135282788
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylimidazol-4-yl)ethyl]isoindol-1-one
CID 135282939
(3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one
CID 135282142

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one (CID 145283200) is 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one is CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OC)c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one?
The InChIKey is GQJYWQDSBMCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN2O3/c1-3-29(37,19-7-5-4-6-8-19)21-15-25-27(26(33)16-21)30(38-2,20-9-11-22(31)12-10-20)35(28(25)36)18-24-14-13-23(32)17-34-24/h9-17,19,37H,3-8,18H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one?
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one has a molecular weight of 557.49 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one is sourced from PubChem (CID 145283200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).