6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one

C17H13BrFNO2 — CID 167554636

IUPAC6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
SMILESCC(=O)C(c1cccc(F)c1)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C17H13BrFNO2/c1-10(21)16(11-3-2-4-14(19)7-11)20-9-12-5-6-13(18)8-15(12)17(20)22/h2-8,16H,9H2,1H3
InChIKeyWYNAZMQPCBRFCN-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.87
Rot. Bonds3

About 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one

6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one (PubChem CID 167554636) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
PubChem CID167554636
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
SMILESCC(=O)C(c1cccc(F)c1)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C17H13BrFNO2/c1-10(21)16(11-3-2-4-14(19)7-11)20-9-12-5-6-13(18)8-15(12)17(20)22/h2-8,16H,9H2,1H3
InChIKeyWYNAZMQPCBRFCN-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-Phthalimidopropiophenone
CID 519663
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
4-Bromo-N-methylphthalimide
CID 790105
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
1-(7-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
CID 14957743
2-(2-Bromobenzyl)isoindoline-1,3-dione
CID 334063
3-(5-Bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)-N~1~-cyclohexylpropanamide
CID 6456979
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 155535755
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidin-2-one
CID 155543903
2-[2-(4-bromophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 280603
1-(6-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
CID 14957746
3-Bromo-6-methylindeno[1,2-c]isoquinoline-5,11-dione
CID 71600569

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one (CID 167554636) is 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one is CC(=O)C(c1cccc(F)c1)N1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one?
The InChIKey is WYNAZMQPCBRFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-10(21)16(11-3-2-4-14(19)7-11)20-9-12-5-6-13(18)8-15(12)17(20)22/h2-8,16H,9H2,1H3.
What are the key properties of 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one?
6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one has a molecular weight of 362.20 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 167554636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).