(4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline

C16H14BrCl2N — CID 70876787

IUPAC(4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(Br)c2)C1
InChIInChI=1S/C16H14BrCl2N/c1-20-8-14(10-3-2-4-11(17)5-10)13-6-12(18)7-16(19)15(13)9-20/h2-7,14H,8-9H2,1H3/t14-/m0/s1
InChIKeyLJCWTVCXFOSCRP-AWEZNQCLSA-N
MW371.11 g/mol
LogP5.33
Rot. Bonds1

About (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline

(4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 70876787) has the molecular formula C16H14BrCl2N and a molecular weight of 371.11 g/mol. Its IUPAC name is (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID70876787
Molecular FormulaC16H14BrCl2N
Molecular Weight371.11 g/mol
Exact Mass368.97
IUPAC Name(4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(Br)c2)C1
InChIInChI=1S/C16H14BrCl2N/c1-20-8-14(10-3-2-4-11(17)5-10)13-6-12(18)7-16(19)15(13)9-20/h2-7,14H,8-9H2,1H3/t14-/m0/s1
InChIKeyLJCWTVCXFOSCRP-AWEZNQCLSA-N
XLogP5.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.11
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-chloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 76324960
4-(3-Bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 22386903
6,8-dichloro-4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22386834
6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 139382845
6-bromo-2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 176884682
(3S)-6,8-dichloro-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 39060
2-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 9861334
6,8-dichloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 9901537
4-(4-Bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 10177211
6,8-Dichloro-2,2-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolinium
CID 12112514
8-chloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 14493707
6,8-Dichloro-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 22386807

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline (CID 70876787) is (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(Br)c2)C1.
What is the InChIKey of (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LJCWTVCXFOSCRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14BrCl2N/c1-20-8-14(10-3-2-4-11(17)5-10)13-6-12(18)7-16(19)15(13)9-20/h2-7,14H,8-9H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
(4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 371.11 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 70876787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).