1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea

C27H29F2N3O2 — CID 59323219

IUPAC1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H29F2N3O2/c1-34-26-5-2-4-24(17-26)31-27(33)30-12-3-13-32-18-20-8-11-23(29)15-21(20)16-25(32)14-19-6-9-22(28)10-7-19/h2,4-11,15,17,25H,3,12-14,16,18H2,1H3,(H2,30,31,33)
InChIKeyZXKRGRFJYVXGME-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.15
Rot. Bonds8

About 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea

1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea (PubChem CID 59323219) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
PubChem CID59323219
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC Name1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H29F2N3O2/c1-34-26-5-2-4-24(17-26)31-27(33)30-12-3-13-32-18-20-8-11-23(29)15-21(20)16-25(32)14-19-6-9-22(28)10-7-19/h2,4-11,15,17,25H,3,12-14,16,18H2,1H3,(H2,30,31,33)
InChIKeyZXKRGRFJYVXGME-UHFFFAOYSA-N
XLogP5.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea (CID 59323219) is 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The InChIKey is ZXKRGRFJYVXGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2/c1-34-26-5-2-4-24(17-26)31-27(33)30-12-3-13-32-18-20-8-11-23(29)15-21(20)16-25(32)14-19-6-9-22(28)10-7-19/h2,4-11,15,17,25H,3,12-14,16,18H2,1H3,(H2,30,31,33).
What are the key properties of 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea has a molecular weight of 465.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 59323219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).