N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide

C34H35FN2O2 — CID 42849817

IUPACN-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C34H35FN2O2/c1-3-32(34(38)36(2)23-25-12-6-4-7-13-25)39-29-19-18-26-20-21-37(24-28-16-10-11-17-31(28)35)33(30(26)22-29)27-14-8-5-9-15-27/h4-19,22,32-33H,3,20-21,23-24H2,1-2H3
InChIKeyMHTPUEIUKBYTAW-UHFFFAOYSA-N
MW522.66 g/mol
LogP6.79
Rot. Bonds9

About N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide

N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide (PubChem CID 42849817) has the molecular formula C34H35FN2O2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide
PubChem CID42849817
Molecular FormulaC34H35FN2O2
Molecular Weight522.66 g/mol
Exact Mass522.27
IUPAC NameN-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C34H35FN2O2/c1-3-32(34(38)36(2)23-25-12-6-4-7-13-25)39-29-19-18-26-20-21-37(24-28-16-10-11-17-31(28)35)33(30(26)22-29)27-14-8-5-9-15-27/h4-19,22,32-33H,3,20-21,23-24H2,1-2H3
InChIKeyMHTPUEIUKBYTAW-UHFFFAOYSA-N
XLogP6.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 92987805
N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42849821
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92984350
(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984366
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
CID 93291829
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-phenylpropanamide
CID 42859686
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 46057389
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
CID 46041785
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46058051
N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42859697
(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985264
(2R)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985263

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide?
The IUPAC name of N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide (CID 42849817) is N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide.
What is the SMILES notation for N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide?
The canonical SMILES for N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide is CCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide?
The InChIKey is MHTPUEIUKBYTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O2/c1-3-32(34(38)36(2)23-25-12-6-4-7-13-25)39-29-19-18-26-20-21-37(24-28-16-10-11-17-31(28)35)33(30(26)22-29)27-14-8-5-9-15-27/h4-19,22,32-33H,3,20-21,23-24H2,1-2H3.
What are the key properties of N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide?
N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide has a molecular weight of 522.66 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide is sourced from PubChem (CID 42849817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).