1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline

C21H23BrClNO — CID 67821198

IUPAC1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1Cl)CCN(C)C2C1(c2ccccc2Br)CCC1
InChIInChI=1S/C21H23BrClNO/c1-24-11-8-14-12-18(23)19(25-2)13-15(14)20(24)21(9-5-10-21)16-6-3-4-7-17(16)22/h3-4,6-7,12-13,20H,5,8-11H2,1-2H3
InChIKeyAPSOHLVGPWAIAM-UHFFFAOYSA-N
MW420.78 g/mol
LogP5.76
Rot. Bonds3

About 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline

1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 67821198) has the molecular formula C21H23BrClNO and a molecular weight of 420.78 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID67821198
Molecular FormulaC21H23BrClNO
Molecular Weight420.78 g/mol
Exact Mass419.07
IUPAC Name1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1Cl)CCN(C)C2C1(c2ccccc2Br)CCC1
InChIInChI=1S/C21H23BrClNO/c1-24-11-8-14-12-18(23)19(25-2)13-15(14)20(24)21(9-5-10-21)16-6-3-4-7-17(16)22/h3-4,6-7,12-13,20H,5,8-11H2,1-2H3
InChIKeyAPSOHLVGPWAIAM-UHFFFAOYSA-N
XLogP5.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.78
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 67821198) is 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1Cl)CCN(C)C2C1(c2ccccc2Br)CCC1.
What is the InChIKey of 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is APSOHLVGPWAIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClNO/c1-24-11-8-14-12-18(23)19(25-2)13-15(14)20(24)21(9-5-10-21)16-6-3-4-7-17(16)22/h3-4,6-7,12-13,20H,5,8-11H2,1-2H3.
What are the key properties of 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 420.78 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67821198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).