[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C29H27FN2O2 — CID 4270423

IUPAC[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(CN(Cc2ccccc2)Cc2ccc(F)cc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C29H27FN2O2/c30-26-12-10-23(11-13-26)19-31(18-22-6-2-1-3-7-22)21-27-14-15-28(34-27)29(33)32-17-16-24-8-4-5-9-25(24)20-32/h1-15H,16-21H2
InChIKeyMPHCLZCQWLADJC-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.82
Rot. Bonds7

About [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 4270423) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID4270423
Molecular FormulaC29H27FN2O2
Molecular Weight454.55 g/mol
Exact Mass454.21
IUPAC Name[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(CN(Cc2ccccc2)Cc2ccc(F)cc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C29H27FN2O2/c30-26-12-10-23(11-13-26)19-31(18-22-6-2-1-3-7-22)21-27-14-15-28(34-27)29(33)32-17-16-24-8-4-5-9-25(24)20-32/h1-15H,16-21H2
InChIKeyMPHCLZCQWLADJC-UHFFFAOYSA-N
XLogP5.82
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3665468
5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 42753633
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 1084331
3,4-dihydro-1H-isoquinolin-2-yl-[5-[[(3-methoxyphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]methanone
CID 42750729
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032515
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46046668
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3610245
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35335152
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 113139328
5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 42750653

Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 4270423) is [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(CN(Cc2ccccc2)Cc2ccc(F)cc2)o1)N1CCc2ccccc2C1.
What is the InChIKey of [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MPHCLZCQWLADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2/c30-26-12-10-23(11-13-26)19-31(18-22-6-2-1-3-7-22)21-27-14-15-28(34-27)29(33)32-17-16-24-8-4-5-9-25(24)20-32/h1-15H,16-21H2.
What are the key properties of [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 454.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 4270423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).