1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea

C27H27FN4O — CID 59323381

IUPAC1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
SMILESN#Cc1ccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FN4O/c28-24-10-6-20(7-11-24)16-26-17-22-4-1-2-5-23(22)19-32(26)15-3-14-30-27(33)31-25-12-8-21(18-29)9-13-25/h1-2,4-13,26H,3,14-17,19H2,(H2,30,31,33)
InChIKeyHKOSCCHFKIYCGN-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.88
Rot. Bonds7

About 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea

1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea (PubChem CID 59323381) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
PubChem CID59323381
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
SMILESN#Cc1ccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FN4O/c28-24-10-6-20(7-11-24)16-26-17-22-4-1-2-5-23(22)19-32(26)15-3-14-30-27(33)31-25-12-8-21(18-29)9-13-25/h1-2,4-13,26H,3,14-17,19H2,(H2,30,31,33)
InChIKeyHKOSCCHFKIYCGN-UHFFFAOYSA-N
XLogP4.88
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
CID 59323215
[[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum
CID 145489473
(2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide
CID 95760863
1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea
CID 68826558
N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 57033769
1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
CID 22393300
1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride
CID 139947744
N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
CID 59323367
2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
CID 59323187
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea
CID 161339575
1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214424
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea (CID 59323381) is 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea is N#Cc1ccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The InChIKey is HKOSCCHFKIYCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c28-24-10-6-20(7-11-24)16-26-17-22-4-1-2-5-23(22)19-32(26)15-3-14-30-27(33)31-25-12-8-21(18-29)9-13-25/h1-2,4-13,26H,3,14-17,19H2,(H2,30,31,33).
What are the key properties of 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea has a molecular weight of 442.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea is sourced from PubChem (CID 59323381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).