(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

C28H27Cl2FN2O8 — CID 145283199

About (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

(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 (PubChem CID 145283199) has the molecular formula C28H27Cl2FN2O8 and a molecular weight of 609.43 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 145283199
• Molecular Formula: C28H27Cl2FN2O8
• Molecular Weight: 609.43 g/mol
• Exact Mass: 608.11
• IUPAC Name: (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
• SMILES: CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC(O)(O)C1(C(O)(O)O)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H27Cl2FN2O8/c1-24(2,35)16-11-20-22(21(31)12-16)26(15-3-5-17(29)6-4-15,41-28(39,40)25(9-10-25)27(36,37)38)33(23(20)34)14-19-8-7-18(30)13-32-19/h3-8,11-13,35-40H,9-10,14H2,1-2H3/t26-/m1/s1
• InChIKey: NUBTXOZCPGYDHW-AREMUKBSSA-N
• XLogP: 2.68
• TPSA: 163.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.43
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC(O)(O)C1(C(O)(O)O)CC1)c1ccc(Cl)cc1.

What is the InChIKey of (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?

The InChIKey is NUBTXOZCPGYDHW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O8/c1-24(2,35)16-11-20-22(21(31)12-16)26(15-3-5-17(29)6-4-15,41-28(39,40)25(9-10-25)27(36,37)38)33(23(20)34)14-19-8-7-18(30)13-32-19/h3-8,11-13,35-40H,9-10,14H2,1-2H3/t26-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 609.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 145283199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).