1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone

C28H29FN2O2 — CID 158545297

IUPAC1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(CN2CCc3ccc(CNC4CC4c4ccc(F)cc4)cc3C2)cc1
InChIInChI=1S/C28H29FN2O2/c29-25-9-7-22(8-10-25)26-14-27(26)30-15-20-3-4-21-11-12-31(17-24(21)13-20)16-19-1-5-23(6-2-19)28(33)18-32/h1-10,13,26-27,30,32H,11-12,14-18H2
InChIKeyHPAOCQIZUQEBTG-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.20
Rot. Bonds8

About 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 158545297) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID158545297
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(CN2CCc3ccc(CNC4CC4c4ccc(F)cc4)cc3C2)cc1
InChIInChI=1S/C28H29FN2O2/c29-25-9-7-22(8-10-25)26-14-27(26)30-15-20-3-4-21-11-12-31(17-24(21)13-20)16-19-1-5-23(6-2-19)28(33)18-32/h1-10,13,26-27,30,32H,11-12,14-18H2
InChIKeyHPAOCQIZUQEBTG-UHFFFAOYSA-N
XLogP4.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone with MolForge

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Related Compounds

2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide
CID 153322706
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 39358153
N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155618906
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-fluorophenyl)methyl]benzamide
CID 53279655
trans-(1R,2S)-N-[(4-fluorophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 46869734
N-benzyl-2-(4-fluorophenyl)cyclopropan-1-amine
CID 90204582
3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
CID 139815100
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
CID 18620643
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056114
2-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 147385528

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone (CID 158545297) is 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone is O=C(CO)c1ccc(CN2CCc3ccc(CNC4CC4c4ccc(F)cc4)cc3C2)cc1.
What is the InChIKey of 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is HPAOCQIZUQEBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-25-9-7-22(8-10-25)26-14-27(26)30-15-20-3-4-21-11-12-31(17-24(21)13-20)16-19-1-5-23(6-2-19)28(33)18-32/h1-10,13,26-27,30,32H,11-12,14-18H2.
What are the key properties of 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 444.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 158545297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).