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

C30H29FN2O3 — CID 123521848

IUPAC[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone
SMILESCC(C)(C)Oc1ccc(OCC2Cc3cc(F)ccc3CN2C(=O)c2ccnc3ccccc23)cc1
InChIInChI=1S/C30H29FN2O3/c1-30(2,3)36-25-12-10-24(11-13-25)35-19-23-17-21-16-22(31)9-8-20(21)18-33(23)29(34)27-14-15-32-28-7-5-4-6-26(27)28/h4-16,23H,17-19H2,1-3H3
InChIKeyINIWHUSOJZDCNL-UHFFFAOYSA-N
MW484.57 g/mol
LogP6.20
Rot. Bonds5

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

[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone (PubChem CID 123521848) has the molecular formula C30H29FN2O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone.

Molecular Properties

Compound Name[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone
PubChem CID123521848
Molecular FormulaC30H29FN2O3
Molecular Weight484.57 g/mol
Exact Mass484.22
IUPAC Name[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone
SMILESCC(C)(C)Oc1ccc(OCC2Cc3cc(F)ccc3CN2C(=O)c2ccnc3ccccc23)cc1
InChIInChI=1S/C30H29FN2O3/c1-30(2,3)36-25-12-10-24(11-13-25)35-19-23-17-21-16-22(31)9-8-20(21)18-33(23)29(34)27-14-15-32-28-7-5-4-6-26(27)28/h4-16,23H,17-19H2,1-3H3
InChIKeyINIWHUSOJZDCNL-UHFFFAOYSA-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 [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone with MolForge

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Related Compounds

[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone
CID 118219504
[(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
[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 123703793
[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 123486085
[6-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-quinolin-4-ylmethanone
CID 131696078
[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
[(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 118219608
[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118210853
[(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
(2,5-difluorophenyl)-quinolin-4-ylmethanone
CID 86811170

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone?
The IUPAC name of [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone (CID 123521848) is [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone.
What is the SMILES notation for [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone?
The canonical SMILES for [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone is CC(C)(C)Oc1ccc(OCC2Cc3cc(F)ccc3CN2C(=O)c2ccnc3ccccc23)cc1.
What is the InChIKey of [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone?
The InChIKey is INIWHUSOJZDCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-30(2,3)36-25-12-10-24(11-13-25)35-19-23-17-21-16-22(31)9-8-20(21)18-33(23)29(34)27-14-15-32-28-7-5-4-6-26(27)28/h4-16,23H,17-19H2,1-3H3.
What are the key properties of [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone?
[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-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 [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone is sourced from PubChem (CID 123521848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).