6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one

C38H38Br3F2N3O6 — CID 167654911

IUPAC6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)N(C1CC1)CC2.O=C1c2c(O)cc(Br)cc2CCN1C1CC1.O=C1c2c(cc(Br)cc2OC(F)F)CCN1C1CC1
InChIInChI=1S/C13H12BrF2NO2.C13H14BrNO2.C12H12BrNO2/c14-8-5-7-3-4-17(9-1-2-9)12(18)11(7)10(6-8)19-13(15)16;1-17-11-7-9(14)6-8-4-5-15(10-2-3-10)13(16)12(8)11;13-8-5-7-3-4-14(9-1-2-9)12(16)11(7)10(15)6-8/h5-6,9,13H,1-4H2;6-7,10H,2-5H2,1H3;5-6,9,15H,1-4H2
InChIKeyRCRMMKUBCHBXNW-UHFFFAOYSA-N
MW910.44 g/mol
LogP8.15
Rot. Bonds6

About 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one

6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 167654911) has the molecular formula C38H38Br3F2N3O6 and a molecular weight of 910.44 g/mol. Its IUPAC name is 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one
PubChem CID167654911
Molecular FormulaC38H38Br3F2N3O6
Molecular Weight910.44 g/mol
Exact Mass907.03
IUPAC Name6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)N(C1CC1)CC2.O=C1c2c(O)cc(Br)cc2CCN1C1CC1.O=C1c2c(cc(Br)cc2OC(F)F)CCN1C1CC1
InChIInChI=1S/C13H12BrF2NO2.C13H14BrNO2.C12H12BrNO2/c14-8-5-7-3-4-17(9-1-2-9)12(18)11(7)10(6-8)19-13(15)16;1-17-11-7-9(14)6-8-4-5-15(10-2-3-10)13(16)12(8)11;13-8-5-7-3-4-14(9-1-2-9)12(16)11(7)10(15)6-8/h5-6,9,13H,1-4H2;6-7,10H,2-5H2,1H3;5-6,9,15H,1-4H2
InChIKeyRCRMMKUBCHBXNW-UHFFFAOYSA-N
XLogP8.15
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.44
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 178067555
6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 170259815
4-bromo-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 146275174
6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 167632175
1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone
CID 67591513
1-(5-bromo-7-methoxy-2,3-dihydroindol-1-yl)ethanone
CID 82379295
5-bromo-2-cyclobutyloxy-3-methoxyphenol
CID 84713521
6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 178067523
4-(4-chloro-2-methoxy-6-methylphenyl)-1-cyclopropyl-3-hydroxy-2H-pyrrol-5-one
CID 71049089
2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one
CID 156689867
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
1,5-dibromo-3-(difluoromethoxy)-2-methoxybenzene
CID 119008038

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one (CID 167654911) is 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one is COc1cc(Br)cc2c1C(=O)N(C1CC1)CC2.O=C1c2c(O)cc(Br)cc2CCN1C1CC1.O=C1c2c(cc(Br)cc2OC(F)F)CCN1C1CC1.
What is the InChIKey of 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is RCRMMKUBCHBXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO2.C13H14BrNO2.C12H12BrNO2/c14-8-5-7-3-4-17(9-1-2-9)12(18)11(7)10(6-8)19-13(15)16;1-17-11-7-9(14)6-8-4-5-15(10-2-3-10)13(16)12(8)11;13-8-5-7-3-4-14(9-1-2-9)12(16)11(7)10(15)6-8/h5-6,9,13H,1-4H2;6-7,10H,2-5H2,1H3;5-6,9,15H,1-4H2.
What are the key properties of 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one?
6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 910.44 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167654911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).