2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H27FN2O3 — CID 117065760

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCNC(=O)C1Cc2cc(OC)ccc2CN1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C22H27FN2O3/c1-4-9-24-22(26)20-12-17-11-18(27-2)7-6-16(17)14-25(20)13-15-5-8-21(28-3)19(23)10-15/h5-8,10-11,20H,4,9,12-14H2,1-3H3,(H,24,26)
InChIKeyBYEBDXWKZGIKJU-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.30
Rot. Bonds7

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 117065760) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID117065760
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCNC(=O)C1Cc2cc(OC)ccc2CN1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C22H27FN2O3/c1-4-9-24-22(26)20-12-17-11-18(27-2)7-6-16(17)14-25(20)13-15-5-8-21(28-3)19(23)10-15/h5-8,10-11,20H,4,9,12-14H2,1-3H3,(H,24,26)
InChIKeyBYEBDXWKZGIKJU-UHFFFAOYSA-N
XLogP3.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxopyrrolidine-2-carboxylic acid
CID 82122955
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785527
2-[(4-hydroxy-3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361975
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362397
2-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131910708
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481070

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 117065760) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCNC(=O)C1Cc2cc(OC)ccc2CN1Cc1ccc(OC)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BYEBDXWKZGIKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-4-9-24-22(26)20-12-17-11-18(27-2)7-6-16(17)14-25(20)13-15-5-8-21(28-3)19(23)10-15/h5-8,10-11,20H,4,9,12-14H2,1-3H3,(H,24,26).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 117065760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).