5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one

C18H17BrFNO — CID 143187824

IUPAC5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one
SMILESCCC(c1ccc(F)cc1)N1Cc2cc(Br)cc(C)c2C1=O
InChIInChI=1S/C18H17BrFNO/c1-3-16(12-4-6-15(20)7-5-12)21-10-13-9-14(19)8-11(2)17(13)18(21)22/h4-9,16H,3,10H2,1-2H3
InChIKeyTVHSSEPFBDAOKE-UHFFFAOYSA-N
MW362.24 g/mol
LogP5.00
Rot. Bonds3

About 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one

5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one (PubChem CID 143187824) has the molecular formula C18H17BrFNO and a molecular weight of 362.24 g/mol. Its IUPAC name is 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one
PubChem CID143187824
Molecular FormulaC18H17BrFNO
Molecular Weight362.24 g/mol
Exact Mass361.05
IUPAC Name5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one
SMILESCCC(c1ccc(F)cc1)N1Cc2cc(Br)cc(C)c2C1=O
InChIInChI=1S/C18H17BrFNO/c1-3-16(12-4-6-15(20)7-5-12)21-10-13-9-14(19)8-11(2)17(13)18(21)22/h4-9,16H,3,10H2,1-2H3
InChIKeyTVHSSEPFBDAOKE-UHFFFAOYSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.24
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943163
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67191629
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
(3R,3aR,7aS)-2-benzyl-3-(3-bromophenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060138
(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746376
3-(5-Bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)-N~1~-cyclohexylpropanamide
CID 6456979
(3R,3aR,7R,7aS)-2-benzyl-3-(3-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060125
(3R,3aR,7aR)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060468
(3R,3aR,7aR)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060472
2-[2-(4-bromophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 280603

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one (CID 143187824) is 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one is CCC(c1ccc(F)cc1)N1Cc2cc(Br)cc(C)c2C1=O.
What is the InChIKey of 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one?
The InChIKey is TVHSSEPFBDAOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO/c1-3-16(12-4-6-15(20)7-5-12)21-10-13-9-14(19)8-11(2)17(13)18(21)22/h4-9,16H,3,10H2,1-2H3.
What are the key properties of 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one?
5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one has a molecular weight of 362.24 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143187824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).