(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one

C29H25Cl2FN4O5 — CID 151115375

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one
SMILESCc1nnc(C(CO)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)o1
InChIInChI=1S/C29H25Cl2FN4O5/c1-16-34-35-26(41-16)23(14-37)17-10-22-25(24(32)11-17)29(40-15-28(39)8-9-28,18-2-4-19(30)5-3-18)36(27(22)38)13-21-7-6-20(31)12-33-21/h2-7,10-12,23,37,39H,8-9,13-15H2,1H3/t23?,29-/m1/s1
InChIKeyMRAOMEGTFFLEMW-GJQLDDCUSA-N
MW599.45 g/mol
LogP4.74
Rot. Bonds9

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one (PubChem CID 151115375) has the molecular formula C29H25Cl2FN4O5 and a molecular weight of 599.45 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one
PubChem CID151115375
Molecular FormulaC29H25Cl2FN4O5
Molecular Weight599.45 g/mol
Exact Mass598.12
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one
SMILESCc1nnc(C(CO)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)o1
InChIInChI=1S/C29H25Cl2FN4O5/c1-16-34-35-26(41-16)23(14-37)17-10-22-25(24(32)11-17)29(40-15-28(39)8-9-28,18-2-4-19(30)5-3-18)36(27(22)38)13-21-7-6-20(31)12-33-21/h2-7,10-12,23,37,39H,8-9,13-15H2,1H3/t23?,29-/m1/s1
InChIKeyMRAOMEGTFFLEMW-GJQLDDCUSA-N
XLogP4.74
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one with MolForge

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Related Compounds

(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)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one
CID 151121860
1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 135283101
6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one
CID 135282562
(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
(2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide
CID 164901064
(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
6-[[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282594
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 137498101
3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135282912
(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
(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-N,1-dimethoxy-N-methyl-3-oxoisoindole-5-carboxamide
CID 135282786

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one (CID 151115375) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one is Cc1nnc(C(CO)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)o1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one?
The InChIKey is MRAOMEGTFFLEMW-GJQLDDCUSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O5/c1-16-34-35-26(41-16)23(14-37)17-10-22-25(24(32)11-17)29(40-15-28(39)8-9-28,18-2-4-19(30)5-3-18)36(27(22)38)13-21-7-6-20(31)12-33-21/h2-7,10-12,23,37,39H,8-9,13-15H2,1H3/t23?,29-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one has a molecular weight of 599.45 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one is sourced from PubChem (CID 151115375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).