N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide

C26H25FN2O2 — CID 129384265

IUPACN-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2[C@H]1c1ccccc1)NCc1cccc(F)c1
InChIInChI=1S/C26H25FN2O2/c27-22-11-6-7-19(17-22)18-28-24(30)13-14-25(31)29-16-15-20-8-4-5-12-23(20)26(29)21-9-2-1-3-10-21/h1-12,17,26H,13-16,18H2,(H,28,30)/t26-/m1/s1
InChIKeyCRJURDDJNYXBHQ-AREMUKBSSA-N
MW416.50 g/mol
LogP4.40
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide

N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide (PubChem CID 129384265) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
PubChem CID129384265
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC NameN-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2[C@H]1c1ccccc1)NCc1cccc(F)c1
InChIInChI=1S/C26H25FN2O2/c27-22-11-6-7-19(17-22)18-28-24(30)13-14-25(31)29-16-15-20-8-4-5-12-23(20)26(29)21-9-2-1-3-10-21/h1-12,17,26H,13-16,18H2,(H,28,30)/t26-/m1/s1
InChIKeyCRJURDDJNYXBHQ-AREMUKBSSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide with MolForge

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Related Compounds

4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
CID 46829826
4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129384283
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
N-[(2-chlorophenyl)methyl]-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384325
N-(furan-2-ylmethyl)-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384304
N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
CID 46830010
N-[(3,4-difluorophenyl)methyl]-4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanamide
CID 45376387
(1S)-N-[(3-methoxyphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168865360
N-(2-chlorophenyl)-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384285
4-(2-methyl-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 45377742
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide (CID 129384265) is N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide is O=C(CCC(=O)N1CCc2ccccc2[C@H]1c1ccccc1)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide?
The InChIKey is CRJURDDJNYXBHQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25FN2O2/c27-22-11-6-7-19(17-22)18-28-24(30)13-14-25(31)29-16-15-20-8-4-5-12-23(20)26(29)21-9-2-1-3-10-21/h1-12,17,26H,13-16,18H2,(H,28,30)/t26-/m1/s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide?
N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide has a molecular weight of 416.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide is sourced from PubChem (CID 129384265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).