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

C27H30FN3O2 — CID 59323334

IUPAC1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H30FN3O2/c1-33-26-9-4-8-24(18-26)30-27(32)29-14-5-15-31-19-22-7-3-2-6-21(22)17-25(31)16-20-10-12-23(28)13-11-20/h2-4,6-13,18,25H,5,14-17,19H2,1H3,(H2,29,30,32)
InChIKeyJZWCQHMSTHWEOC-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.02
Rot. Bonds8

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

1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea (PubChem CID 59323334) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
PubChem CID59323334
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H30FN3O2/c1-33-26-9-4-8-24(18-26)30-27(32)29-14-5-15-31-19-22-7-3-2-6-21(22)17-25(31)16-20-10-12-23(28)13-11-20/h2-4,6-13,18,25H,5,14-17,19H2,1H3,(H2,29,30,32)
InChIKeyJZWCQHMSTHWEOC-UHFFFAOYSA-N
XLogP5.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.02
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-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea (CID 59323334) is 1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The InChIKey is JZWCQHMSTHWEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-33-26-9-4-8-24(18-26)30-27(32)29-14-5-15-31-19-22-7-3-2-6-21(22)17-25(31)16-20-10-12-23(28)13-11-20/h2-4,6-13,18,25H,5,14-17,19H2,1H3,(H2,29,30,32).
What are the key properties of 1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea has a molecular weight of 447.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 59323334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).