[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H30FN3O2 — CID 118210853

IUPAC[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2Cc3ccc(F)cc3C[C@H]2COc2ccc(C)cn2)cc1
InChIInChI=1S/C27H30FN3O2/c1-4-30(5-2)24-11-8-20(9-12-24)27(32)31-17-21-7-10-23(28)14-22(21)15-25(31)18-33-26-13-6-19(3)16-29-26/h6-14,16,25H,4-5,15,17-18H2,1-3H3/t25-/m0/s1
InChIKeyDVODUMUUMHXVOC-VWLOTQADSA-N
MW447.55 g/mol
LogP5.02
Rot. Bonds7

About [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 118210853) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID118210853
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2Cc3ccc(F)cc3C[C@H]2COc2ccc(C)cn2)cc1
InChIInChI=1S/C27H30FN3O2/c1-4-30(5-2)24-11-8-20(9-12-24)27(32)31-17-21-7-10-23(28)14-22(21)15-25(31)18-33-26-13-6-19(3)16-29-26/h6-14,16,25H,4-5,15,17-18H2,1-3H3/t25-/m0/s1
InChIKeyDVODUMUUMHXVOC-VWLOTQADSA-N
XLogP5.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

[(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
(3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline
CID 118210855
[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 123486085
[3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone
CID 143005101
[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
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196194
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
[4-(6-ethoxypyridine-3-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 87002326
(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90452171
7-(diethylamino)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]quinoline-3-carboxamide
CID 169320062
N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 157137244

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118210853) is [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCN(CC)c1ccc(C(=O)N2Cc3ccc(F)cc3C[C@H]2COc2ccc(C)cn2)cc1.
What is the InChIKey of [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DVODUMUUMHXVOC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-4-30(5-2)24-11-8-20(9-12-24)27(32)31-17-21-7-10-23(28)14-22(21)15-25(31)18-33-26-13-6-19(3)16-29-26/h6-14,16,25H,4-5,15,17-18H2,1-3H3/t25-/m0/s1.
What are the key properties of [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 447.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 118210853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).