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

C30H29FN2O3 — CID 118219476

IUPAC[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone
SMILESCC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C30H29FN2O3/c1-30(2,3)36-26-12-10-25(11-13-26)35-19-24-17-22-16-23(31)9-8-21(22)18-33(24)29(34)28-27-7-5-4-6-20(27)14-15-32-28/h4-16,24H,17-19H2,1-3H3/t24-/m0/s1
InChIKeySWZCBBRLCCNWIA-DEOSSOPVSA-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]-isoquinolin-1-ylmethanone

[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone (PubChem CID 118219476) 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]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone
PubChem CID118219476
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]-isoquinolin-1-ylmethanone
SMILESCC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C30H29FN2O3/c1-30(2,3)36-26-12-10-25(11-13-26)35-19-24-17-22-16-23(31)9-8-21(22)18-33(24)29(34)28-27-7-5-4-6-20(27)14-15-32-28/h4-16,24H,17-19H2,1-3H3/t24-/m0/s1
InChIKeySWZCBBRLCCNWIA-DEOSSOPVSA-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]-isoquinolin-1-ylmethanone with MolForge

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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]-quinolin-5-ylmethanone
CID 118219504
naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 123937571
[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene
CID 144882575
[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
isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110109418
(5-fluoro-2-methylphenyl)-isoquinolin-1-ylmethanone
CID 63948626
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 118210863

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]-isoquinolin-1-ylmethanone?
The IUPAC name of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone (CID 118219476) is [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-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]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone is CC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2nccc3ccccc23)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]-isoquinolin-1-ylmethanone?
The InChIKey is SWZCBBRLCCNWIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-30(2,3)36-26-12-10-25(11-13-26)35-19-24-17-22-16-23(31)9-8-21(22)18-33(24)29(34)28-27-7-5-4-6-20(27)14-15-32-28/h4-16,24H,17-19H2,1-3H3/t24-/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]-isoquinolin-1-ylmethanone?
[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-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]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 118219476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).