4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine

C22H23FN2OS — CID 68994283

IUPAC4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESCN1Cc2cc(N3CCOCC3)c(F)cc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C22H23FN2OS/c1-24-13-17-11-21(25-5-7-26-8-6-25)20(23)12-18(17)19(14-24)15-2-3-22-16(10-15)4-9-27-22/h2-4,9-12,19H,5-8,13-14H2,1H3
InChIKeyCYMQOTRVNPGDBJ-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.45
Rot. Bonds2

About 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine

4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (PubChem CID 68994283) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
PubChem CID68994283
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESCN1Cc2cc(N3CCOCC3)c(F)cc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C22H23FN2OS/c1-24-13-17-11-21(25-5-7-26-8-6-25)20(23)12-18(17)19(14-24)15-2-3-22-16(10-15)4-9-27-22/h2-4,9-12,19H,5-8,13-14H2,1H3
InChIKeyCYMQOTRVNPGDBJ-UHFFFAOYSA-N
XLogP4.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The IUPAC name of 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (CID 68994283) is 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.
What is the SMILES notation for 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The canonical SMILES for 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is CN1Cc2cc(N3CCOCC3)c(F)cc2C(c2ccc3sccc3c2)C1.
What is the InChIKey of 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The InChIKey is CYMQOTRVNPGDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2OS/c1-24-13-17-11-21(25-5-7-26-8-6-25)20(23)12-18(17)19(14-24)15-2-3-22-16(10-15)4-9-27-22/h2-4,9-12,19H,5-8,13-14H2,1H3.
What are the key properties of 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine has a molecular weight of 382.50 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-5-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is sourced from PubChem (CID 68994283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).