6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C66H62Br2N10O6 — CID 157119249

IUPAC6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)cc1.COc1ccc(CN2Cc3ccc(Br)cc3C2=O)cc1.O=C1NCc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1NCc2ccc(Br)cc21.c1ncc(C2CC2)[nH]1
InChIInChI=1S/C22H21N3O2.C16H14BrNO2.C14H13N3O.C8H6BrNO.C6H8N2/c1-27-19-8-2-15(3-9-19)11-24-12-17-6-7-18(10-20(17)22(24)26)25-13-21(23-14-25)16-4-5-16;1-20-14-6-2-11(3-7-14)9-18-10-12-4-5-13(17)8-15(12)16(18)19;18-14-12-5-11(4-3-10(12)6-15-14)17-7-13(16-8-17)9-1-2-9;9-6-2-1-5-4-10-8(11)7(5)3-6;1-2-5(1)6-3-7-4-8-6/h2-3,6-10,13-14,16H,4-5,11-12H2,1H3;2-8H,9-10H2,1H3;3-5,7-9H,1-2,6H2,(H,15,18);1-3H,4H2,(H,10,11);3-5H,1-2H2,(H,7,8)
InChIKeyAHTQSVHODNMLTA-UHFFFAOYSA-N
MW1251.09 g/mol
LogP12.50
Rot. Bonds11

About 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 157119249) has the molecular formula C66H62Br2N10O6 and a molecular weight of 1251.09 g/mol. Its IUPAC name is 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID157119249
Molecular FormulaC66H62Br2N10O6
Molecular Weight1251.09 g/mol
Exact Mass1248.32
IUPAC Name6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)cc1.COc1ccc(CN2Cc3ccc(Br)cc3C2=O)cc1.O=C1NCc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1NCc2ccc(Br)cc21.c1ncc(C2CC2)[nH]1
InChIInChI=1S/C22H21N3O2.C16H14BrNO2.C14H13N3O.C8H6BrNO.C6H8N2/c1-27-19-8-2-15(3-9-19)11-24-12-17-6-7-18(10-20(17)22(24)26)25-13-21(23-14-25)16-4-5-16;1-20-14-6-2-11(3-7-14)9-18-10-12-4-5-13(17)8-15(12)16(18)19;18-14-12-5-11(4-3-10(12)6-15-14)17-7-13(16-8-17)9-1-2-9;9-6-2-1-5-4-10-8(11)7(5)3-6;1-2-5(1)6-3-7-4-8-6/h2-3,6-10,13-14,16H,4-5,11-12H2,1H3;2-8H,9-10H2,1H3;3-5,7-9H,1-2,6H2,(H,15,18);1-3H,4H2,(H,10,11);3-5H,1-2H2,(H,7,8)
InChIKeyAHTQSVHODNMLTA-UHFFFAOYSA-N
XLogP12.50
TPSA181.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.09
LogP ≤ 512.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[4-(6-amino-1H-benzimidazol-2-yl)butyl]-3H-benzimidazol-5-amine;5-amino-2-[4-(1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione;2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine;N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(3H-indol-2-yl)phenyl]benzamide;N-[4-[6-(propanoylamino)-3H-indol-2-yl]phenyl]propanamide;2-pyridin-3-yl-3H-benzimidazol-5-amine
CID 157184824
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one
CID 157343135
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;bis(5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one)
CID 158264353
5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
CID 158355746
5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
CID 158812085
5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
CID 158859816
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine
CID 159194200
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one)
CID 159578617
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine
CID 159863964
5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
CID 160359864
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine
CID 160612103
5-amino-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;2-[(4-methoxyphenyl)methyl]-3,5-dimethyl-3H-isoindol-1-one;N-[4-[[2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]methyl]-2-pyridinyl]cyclopropanecarboxamide;N-[4-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)methyl]-2-pyridinyl]cyclopropanecarboxamide
CID 160769507

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 157119249) is 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2Cc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)cc1.COc1ccc(CN2Cc3ccc(Br)cc3C2=O)cc1.O=C1NCc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1NCc2ccc(Br)cc21.c1ncc(C2CC2)[nH]1.
What is the InChIKey of 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is AHTQSVHODNMLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.C16H14BrNO2.C14H13N3O.C8H6BrNO.C6H8N2/c1-27-19-8-2-15(3-9-19)11-24-12-17-6-7-18(10-20(17)22(24)26)25-13-21(23-14-25)16-4-5-16;1-20-14-6-2-11(3-7-14)9-18-10-12-4-5-13(17)8-15(12)16(18)19;18-14-12-5-11(4-3-10(12)6-15-14)17-7-13(16-8-17)9-1-2-9;9-6-2-1-5-4-10-8(11)7(5)3-6;1-2-5(1)6-3-7-4-8-6/h2-3,6-10,13-14,16H,4-5,11-12H2,1H3;2-8H,9-10H2,1H3;3-5,7-9H,1-2,6H2,(H,15,18);1-3H,4H2,(H,10,11);3-5H,1-2H2,(H,7,8).
What are the key properties of 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 1251.09 g/mol, XLogP of 12.50, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 157119249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).