(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

C30H27Cl2FN4O4 — CID 135282939

About (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

(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 (PubChem CID 135282939) has the molecular formula C30H27Cl2FN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135282939
• Molecular Formula: C30H27Cl2FN4O4
• Molecular Weight: 597.47 g/mol
• Exact Mass: 596.14
• IUPAC Name: (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
• SMILES: Cn1cnc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C30H27Cl2FN4O4/c1-28(39,25-15-36(2)17-35-25)19-11-23-26(24(33)12-19)30(41-16-29(40)9-10-29,18-3-5-20(31)6-4-18)37(27(23)38)14-22-8-7-21(32)13-34-22/h3-8,11-13,15,17,39-40H,9-10,14,16H2,1-2H3/t28?,30-/m1/s1
• InChIKey: FMSSWQMNRMVPPP-FUJFQHJFSA-N
• XLogP: 4.92
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[1-hydroxy-1-(1-methylimidazol-4-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-[1-hydroxy-1-(1-methylimidazol-4-yl)ethyl]isoindol-1-one (CID 135282939) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cn1cnc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)c1.

What is the InChIKey of (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?

The InChIKey is FMSSWQMNRMVPPP-FUJFQHJFSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4/c1-28(39,25-15-36(2)17-35-25)19-11-23-26(24(33)12-19)30(41-16-29(40)9-10-29,18-3-5-20(31)6-4-18)37(27(23)38)14-22-8-7-21(32)13-34-22/h3-8,11-13,15,17,39-40H,9-10,14,16H2,1-2H3/t28?,30-/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-[1-hydroxy-1-(1-methylimidazol-4-yl)ethyl]isoindol-1-one?

(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 has a molecular weight of 597.47 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1-hydroxy-1-(1-methylimidazol-4-yl)ethyl]isoindol-1-one is sourced from PubChem (CID 135282939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).