1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea

C19H18FN3O — CID 53492352

IUPAC1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(F)ccc(Cc3ccccc3)c2cn1
InChIInChI=1S/C19H18FN3O/c1-2-21-19(24)23-18-11-15-16(12-22-18)14(8-9-17(15)20)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H2,21,22,23,24)
InChIKeyQQCJWZSTIXQHMY-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.11
Rot. Bonds4

About 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea

1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea (PubChem CID 53492352) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea
PubChem CID53492352
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(F)ccc(Cc3ccccc3)c2cn1
InChIInChI=1S/C19H18FN3O/c1-2-21-19(24)23-18-11-15-16(12-22-18)14(8-9-17(15)20)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H2,21,22,23,24)
InChIKeyQQCJWZSTIXQHMY-UHFFFAOYSA-N
XLogP4.11
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea?
The IUPAC name of 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea (CID 53492352) is 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea.
What is the SMILES notation for 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea?
The canonical SMILES for 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea is CCNC(=O)Nc1cc2c(F)ccc(Cc3ccccc3)c2cn1.
What is the InChIKey of 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea?
The InChIKey is QQCJWZSTIXQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-2-21-19(24)23-18-11-15-16(12-22-18)14(8-9-17(15)20)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea?
1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea has a molecular weight of 323.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-5-fluoroisoquinolin-3-yl)-3-ethylurea is sourced from PubChem (CID 53492352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).