(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline

C17H18FN — CID 71497428

IUPAC(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc2c1[C@H](c1ccc(F)cc1)CN(C)C2
InChIInChI=1S/C17H18FN/c1-12-4-3-5-14-10-19(2)11-16(17(12)14)13-6-8-15(18)9-7-13/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1
InChIKeyLXYCBSGWIPXEKK-INIZCTEOSA-N
MW255.34 g/mol
LogP3.71
Rot. Bonds1

About (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline

(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 71497428) has the molecular formula C17H18FN and a molecular weight of 255.34 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID71497428
Molecular FormulaC17H18FN
Molecular Weight255.34 g/mol
Exact Mass255.14
IUPAC Name(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc2c1[C@H](c1ccc(F)cc1)CN(C)C2
InChIInChI=1S/C17H18FN/c1-12-4-3-5-14-10-19(2)11-16(17(12)14)13-6-8-15(18)9-7-13/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1
InChIKeyLXYCBSGWIPXEKK-INIZCTEOSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 71450608
2,5-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68993738
methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 82585279
4-(4-fluoro-3-methylphenyl)-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 10199285
7-fluoro-4-(1H-indazol-6-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68996534
5-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol
CID 122504635
buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 155698291
4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68999429
(4R)-5-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol
CID 97455914
(4S)-4-(4-fluorophenyl)-1-methyl-3-methylidenepiperidine
CID 11344751
10-methyl-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 14748731
(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 129384739

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline (CID 71497428) is (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline is Cc1cccc2c1[C@H](c1ccc(F)cc1)CN(C)C2.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LXYCBSGWIPXEKK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18FN/c1-12-4-3-5-14-10-19(2)11-16(17(12)14)13-6-8-15(18)9-7-13/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline?
(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 255.34 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 71497428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).