chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one

C30H36Cl2FN5O4 — CID 142440628

About chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one

chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one (PubChem CID 142440628) has the molecular formula C30H36Cl2FN5O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one
• PubChem CID: 142440628
• Molecular Formula: C30H36Cl2FN5O4
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.21
• IUPAC Name: chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one
• SMILES: CCC(O)(CN1CCN(C)CC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)C2OCCO.Clc1ccccc1
• InChI: InChI=1S/C24H31ClFN5O4.C6H5Cl/c1-3-24(34,15-30-6-4-29(2)5-7-30)16-10-18-21(19(26)11-16)23(35-9-8-32)31(22(18)33)14-20-27-12-17(25)13-28-20;7-6-4-2-1-3-5-6/h10-13,23,32,34H,3-9,14-15H2,1-2H3;1-5H
• InChIKey: KWOCLCTZXJNYFB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one?

The IUPAC name of chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one (CID 142440628) is chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one is CCC(O)(CN1CCN(C)CC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)C2OCCO.Clc1ccccc1.

What is the InChIKey of chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one?

The InChIKey is KWOCLCTZXJNYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN5O4.C6H5Cl/c1-3-24(34,15-30-6-4-29(2)5-7-30)16-10-18-21(19(26)11-16)23(35-9-8-32)31(22(18)33)14-20-27-12-17(25)13-28-20;7-6-4-2-1-3-5-6/h10-13,23,32,34H,3-9,14-15H2,1-2H3;1-5H.

What are the key properties of chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one?

chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one has a molecular weight of 620.55 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 142440628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).