[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

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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).