1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

C16H13BrClNO — CID 25203945

IUPAC1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1Cl)C(c1cccc(Br)c1)=NCC2
InChIInChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
InChIKeyIKGXHBGCVQTQBH-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.50
Rot. Bonds2

About 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline (PubChem CID 25203945) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
PubChem CID25203945
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1Cl)C(c1cccc(Br)c1)=NCC2
InChIInChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
InChIKeyIKGXHBGCVQTQBH-UHFFFAOYSA-N
XLogP4.50
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline (CID 25203945) is 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline is COc1cc2c(cc1Cl)C(c1cccc(Br)c1)=NCC2.
What is the InChIKey of 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline?
The InChIKey is IKGXHBGCVQTQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline?
1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline has a molecular weight of 350.64 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 25203945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).