5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one

C20H20BrNO2 — CID 23158319

IUPAC5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1CC1CC(OCc2ccccc2)C1
InChIInChI=1S/C20H20BrNO2/c21-17-6-7-19-16(10-17)12-22(20(19)23)11-15-8-18(9-15)24-13-14-4-2-1-3-5-14/h1-7,10,15,18H,8-9,11-13H2
InChIKeyFYKBLERWVCYABG-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.40
Rot. Bonds5

About 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one

5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one (PubChem CID 23158319) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one
PubChem CID23158319
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1CC1CC(OCc2ccccc2)C1
InChIInChI=1S/C20H20BrNO2/c21-17-6-7-19-16(10-17)12-22(20(19)23)11-15-8-18(9-15)24-13-14-4-2-1-3-5-14/h1-7,10,15,18H,8-9,11-13H2
InChIKeyFYKBLERWVCYABG-UHFFFAOYSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 23158277
5-bromo-2-phenylmethoxy-2,3-dihydro-1H-indene
CID 129278102
5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078241
5-bromo-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 59276302
5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078239
methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate
CID 123192401
5-bromo-1-phenylmethoxy-2,3-dihydro-1H-indene
CID 175829642
ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
CID 67307314
[2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride
CID 21078303
6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 168868444
benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 118355004
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one (CID 23158319) is 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one is O=C1c2ccc(Br)cc2CN1CC1CC(OCc2ccccc2)C1.
What is the InChIKey of 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one?
The InChIKey is FYKBLERWVCYABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c21-17-6-7-19-16(10-17)12-22(20(19)23)11-15-8-18(9-15)24-13-14-4-2-1-3-5-14/h1-7,10,15,18H,8-9,11-13H2.
What are the key properties of 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one?
5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one has a molecular weight of 386.29 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 23158319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).