[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone

C30H29FN2O3 — CID 118219504

IUPAC[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone
SMILESCC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2cccc3ncccc23)cc1
InChIInChI=1S/C30H29FN2O3/c1-30(2,3)36-25-13-11-24(12-14-25)35-19-23-17-21-16-22(31)10-9-20(21)18-33(23)29(34)27-6-4-8-28-26(27)7-5-15-32-28/h4-16,23H,17-19H2,1-3H3/t23-/m0/s1
InChIKeyOUKQIWIGQZSCHX-QHCPKHFHSA-N
MW484.57 g/mol
LogP6.20
Rot. Bonds5

About [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone

[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone (PubChem CID 118219504) has the molecular formula C30H29FN2O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone.

Molecular Properties

Compound Name[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone
PubChem CID118219504
Molecular FormulaC30H29FN2O3
Molecular Weight484.57 g/mol
Exact Mass484.22
IUPAC Name[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone
SMILESCC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2cccc3ncccc23)cc1
InChIInChI=1S/C30H29FN2O3/c1-30(2,3)36-25-13-11-24(12-14-25)35-19-23-17-21-16-22(31)10-9-20(21)18-33(23)29(34)27-6-4-8-28-26(27)7-5-15-32-28/h4-16,23H,17-19H2,1-3H3/t23-/m0/s1
InChIKeyOUKQIWIGQZSCHX-QHCPKHFHSA-N
XLogP6.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone
CID 123521848
[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone
CID 118219476
[3-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70694153
naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 123937571
[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 123486085
[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685793
[3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 123968170
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
quinolin-5-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358886
[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-quinolin-5-ylmethanone
CID 98066976
[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118210853
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 110107959

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone?
The IUPAC name of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone (CID 118219504) is [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone.
What is the SMILES notation for [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone?
The canonical SMILES for [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone is CC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2cccc3ncccc23)cc1.
What is the InChIKey of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone?
The InChIKey is OUKQIWIGQZSCHX-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-30(2,3)36-25-13-11-24(12-14-25)35-19-23-17-21-16-22(31)10-9-20(21)18-33(23)29(34)27-6-4-8-28-26(27)7-5-15-32-28/h4-16,23H,17-19H2,1-3H3/t23-/m0/s1.
What are the key properties of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone?
[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone has a molecular weight of 484.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone is sourced from PubChem (CID 118219504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).