4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine

C22H23FN2OS — CID 68993817

IUPAC4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESCN1Cc2c(ccc(N3CCOCC3)c2F)C(c2ccc3sccc3c2)C1
InChIInChI=1S/C22H23FN2OS/c1-24-13-18(15-2-5-21-16(12-15)6-11-27-21)17-3-4-20(22(23)19(17)14-24)25-7-9-26-10-8-25/h2-6,11-12,18H,7-10,13-14H2,1H3
InChIKeyXKMGPRZTOPMSKJ-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.45
Rot. Bonds2

About 4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine

4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (PubChem CID 68993817) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
PubChem CID68993817
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESCN1Cc2c(ccc(N3CCOCC3)c2F)C(c2ccc3sccc3c2)C1
InChIInChI=1S/C22H23FN2OS/c1-24-13-18(15-2-5-21-16(12-15)6-11-27-21)17-3-4-20(22(23)19(17)14-24)25-7-9-26-10-8-25/h2-6,11-12,18H,7-10,13-14H2,1H3
InChIKeyXKMGPRZTOPMSKJ-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)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The IUPAC name of 4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (CID 68993817) is 4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.
What is the SMILES notation for 4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The canonical SMILES for 4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is CN1Cc2c(ccc(N3CCOCC3)c2F)C(c2ccc3sccc3c2)C1.
What is the InChIKey of 4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The InChIKey is XKMGPRZTOPMSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2OS/c1-24-13-18(15-2-5-21-16(12-15)6-11-27-21)17-3-4-20(22(23)19(17)14-24)25-7-9-26-10-8-25/h2-6,11-12,18H,7-10,13-14H2,1H3.
What are the key properties of 4-[4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
4-[4-(1-benzothiophen-5-yl)-8-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)-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is sourced from PubChem (CID 68993817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).