7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

C23H27BrN2O3 — CID 11237290

IUPAC7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H27BrN2O3/c1-16-8-10-25(11-9-16)12-13-29-21-14-18(6-7-20(21)28-2)26-15-17-4-3-5-19(24)22(17)23(26)27/h3-7,14,16H,8-13,15H2,1-2H3
InChIKeyFYGCHEKVHUZRBN-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.73
Rot. Bonds6

About 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (PubChem CID 11237290) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
PubChem CID11237290
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Name7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H27BrN2O3/c1-16-8-10-25(11-9-16)12-13-29-21-14-18(6-7-20(21)28-2)26-15-17-4-3-5-19(24)22(17)23(26)27/h3-7,14,16H,8-13,15H2,1-2H3
InChIKeyFYGCHEKVHUZRBN-UHFFFAOYSA-N
XLogP4.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 11305844
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
CID 9799300
6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11235362
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one
CID 11292350
7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one
CID 11430311
4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 11454107
7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
CID 11463745
7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11475519
5-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
CID 11749963
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one
CID 11750162
5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11750342
6-Chloro-2,3-dihydro-2-[4-methoxy-3-[2-(1-piperidinyl)ethoxy]phenyl]-1H-isoindol-1-one
CID 11774955

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The IUPAC name of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (CID 11237290) is 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is COc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The InChIKey is FYGCHEKVHUZRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-16-8-10-25(11-9-16)12-13-29-21-14-18(6-7-20(21)28-2)26-15-17-4-3-5-19(24)22(17)23(26)27/h3-7,14,16H,8-13,15H2,1-2H3.
What are the key properties of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one has a molecular weight of 459.38 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11237290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).