2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline

C22H21Br2NO — CID 23762587

IUPAC2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline
SMILESBrc1cc(Br)c2c(c1)C=C1CCCCC1(N1CCc3ccccc3C1)O2
InChIInChI=1S/C22H21Br2NO/c23-19-12-17-11-18-7-3-4-9-22(18,26-21(17)20(24)13-19)25-10-8-15-5-1-2-6-16(15)14-25/h1-2,5-6,11-13H,3-4,7-10,14H2
InChIKeyLVNUYVCWXOWFPM-UHFFFAOYSA-N
MW475.22 g/mol
LogP6.32
Rot. Bonds1

About 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline

2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 23762587) has the molecular formula C22H21Br2NO and a molecular weight of 475.22 g/mol. Its IUPAC name is 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID23762587
Molecular FormulaC22H21Br2NO
Molecular Weight475.22 g/mol
Exact Mass473.00
IUPAC Name2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline
SMILESBrc1cc(Br)c2c(c1)C=C1CCCCC1(N1CCc3ccccc3C1)O2
InChIInChI=1S/C22H21Br2NO/c23-19-12-17-11-18-7-3-4-9-22(18,26-21(17)20(24)13-19)25-10-8-15-5-1-2-6-16(15)14-25/h1-2,5-6,11-13H,3-4,7-10,14H2
InChIKeyLVNUYVCWXOWFPM-UHFFFAOYSA-N
XLogP6.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane
CID 23731486
1-(5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl)-2,3-dihydroindole
CID 23906161
4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine
CID 698863
2-[(4-bromophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63457850
[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methanamine
CID 79521524
2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63152807
CID 88501626
CID 88501626
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 63152740
[2-methyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)oxolan-3-yl]methanamine
CID 82718467
3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 102815043

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline (CID 23762587) is 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline is Brc1cc(Br)c2c(c1)C=C1CCCCC1(N1CCc3ccccc3C1)O2.
What is the InChIKey of 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is LVNUYVCWXOWFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2NO/c23-19-12-17-11-18-7-3-4-9-22(18,26-21(17)20(24)13-19)25-10-8-15-5-1-2-6-16(15)14-25/h1-2,5-6,11-13H,3-4,7-10,14H2.
What are the key properties of 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline?
2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 475.22 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23762587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).