(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline

C17H18FN — CID 69397184

IUPAC(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1
InChIInChI=1S/C17H18FN/c1-12-6-7-16-14(8-12)10-19(2)11-17(16)13-4-3-5-15(18)9-13/h3-9,17H,10-11H2,1-2H3/t17-/m0/s1
InChIKeyQREUWDKINMWLMS-KRWDZBQOSA-N
MW255.34 g/mol
LogP3.71
Rot. Bonds1

About (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline

(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 69397184) has the molecular formula C17H18FN and a molecular weight of 255.34 g/mol. Its IUPAC name is (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID69397184
Molecular FormulaC17H18FN
Molecular Weight255.34 g/mol
Exact Mass255.14
IUPAC Name(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1
InChIInChI=1S/C17H18FN/c1-12-6-7-16-14(8-12)10-19(2)11-17(16)13-4-3-5-15(18)9-13/h3-9,17H,10-11H2,1-2H3/t17-/m0/s1
InChIKeyQREUWDKINMWLMS-KRWDZBQOSA-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

Butenafine
CID 2484
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
CID 3057770
1'-benzylspiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]
CID 45487178
1-Methyl-4-(naphthalen-2-ylmethyl)piperazine
CID 765796
4-Benzyl-1-(3,4-difluorobenzyl)piperidine
CID 1377232
2-Phenethyl-1,2,3,4-tetrahydroisoquinoline
CID 436347
2-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 4141883
(R)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 10421583
Isoquinoline, 1,2,3,4-tetrahydro-2,3-dimethyl-8-phenyl-, hydrobromide
CID 3052880
Piperidine, 1-(2-naphthalenylmethyl)-
CID 204543

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline (CID 69397184) is (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline is Cc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1.
What is the InChIKey of (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QREUWDKINMWLMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FN/c1-12-6-7-16-14(8-12)10-19(2)11-17(16)13-4-3-5-15(18)9-13/h3-9,17H,10-11H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
(4S)-4-(3-fluorophenyl)-2,7-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-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 69397184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).