4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline

C22H18FN3S — CID 68994313

IUPAC4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3cccnn3)c2F)C(c2ccc3ccsc3c2)C1
InChIInChI=1S/C22H18FN3S/c1-26-12-18(15-5-4-14-8-10-27-21(14)11-15)16-6-7-17(22(23)19(16)13-26)20-3-2-9-24-25-20/h2-11,18H,12-13H2,1H3
InChIKeyQSBWDEQJUQNQNB-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.07
Rot. Bonds2

About 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68994313) has the molecular formula C22H18FN3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68994313
Molecular FormulaC22H18FN3S
Molecular Weight375.47 g/mol
Exact Mass375.12
IUPAC Name4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3cccnn3)c2F)C(c2ccc3ccsc3c2)C1
InChIInChI=1S/C22H18FN3S/c1-26-12-18(15-5-4-14-8-10-27-21(14)11-15)16-6-7-17(22(23)19(16)13-26)20-3-2-9-24-25-20/h2-11,18H,12-13H2,1H3
InChIKeyQSBWDEQJUQNQNB-UHFFFAOYSA-N
XLogP5.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68997342
4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 68998568
4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68995518
5-(2,4-difluorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 66963777
4-(1-benzofuran-5-yl)-2,8-dimethyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68996632
4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68994252
[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine
CID 69000689
6-[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazin-3-amine
CID 69001258
4-[4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
CID 68997345
4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol
CID 68995480
4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68997783
9-fluoro-5-naphthalen-2-yl-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66965159

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline (CID 68994313) is 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(ccc(-c3cccnn3)c2F)C(c2ccc3ccsc3c2)C1.
What is the InChIKey of 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QSBWDEQJUQNQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3S/c1-26-12-18(15-5-4-14-8-10-27-21(14)11-15)16-6-7-17(22(23)19(16)13-26)20-3-2-9-24-25-20/h2-11,18H,12-13H2,1H3.
What are the key properties of 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 375.47 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68994313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).