1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea

C24H32FN3O3 — CID 46144145

IUPAC1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
SMILESCOc1cc2c(cc1OC)C(CNC(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C24H32FN3O3/c1-24(2,3)27-23(29)26-14-20-19-13-22(31-5)21(30-4)12-17(19)10-11-28(20)15-16-6-8-18(25)9-7-16/h6-9,12-13,20H,10-11,14-15H2,1-5H3,(H2,26,27,29)
InChIKeyLZPPJMOGAFWZRA-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.04
Rot. Bonds6

About 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea

1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea (PubChem CID 46144145) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
PubChem CID46144145
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
SMILESCOc1cc2c(cc1OC)C(CNC(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C24H32FN3O3/c1-24(2,3)27-23(29)26-14-20-19-13-22(31-5)21(30-4)12-17(19)10-11-28(20)15-16-6-8-18(25)9-7-16/h6-9,12-13,20H,10-11,14-15H2,1-5H3,(H2,26,27,29)
InChIKeyLZPPJMOGAFWZRA-UHFFFAOYSA-N
XLogP4.04
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149551
N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 93148289
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148317
1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149566
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826172
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148349
N-[[(1S)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148348
N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
CID 93151307
1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
CID 93151448

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea (CID 46144145) is 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea is COc1cc2c(cc1OC)C(CNC(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)CC2.
What is the InChIKey of 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea?
The InChIKey is LZPPJMOGAFWZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-24(2,3)27-23(29)26-14-20-19-13-22(31-5)21(30-4)12-17(19)10-11-28(20)15-16-6-8-18(25)9-7-16/h6-9,12-13,20H,10-11,14-15H2,1-5H3,(H2,26,27,29).
What are the key properties of 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea?
1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea has a molecular weight of 429.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea is sourced from PubChem (CID 46144145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).