1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea

C20H20FN3O — CID 67974336

IUPAC1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)NC(C)C)ncc2c1
InChIInChI=1S/C20H20FN3O/c1-12(2)23-20(25)24-19-9-14-5-6-15(8-16(14)11-22-19)18-10-17(21)7-4-13(18)3/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyDOYUPXWLUAPSSI-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.88
Rot. Bonds3

About 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea

1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea (PubChem CID 67974336) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea
PubChem CID67974336
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)NC(C)C)ncc2c1
InChIInChI=1S/C20H20FN3O/c1-12(2)23-20(25)24-19-9-14-5-6-15(8-16(14)11-22-19)18-10-17(21)7-4-13(18)3/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyDOYUPXWLUAPSSI-UHFFFAOYSA-N
XLogP4.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea (CID 67974336) is 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea is Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC(C)C)ncc2c1.
What is the InChIKey of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea?
The InChIKey is DOYUPXWLUAPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-12(2)23-20(25)24-19-9-14-5-6-15(8-16(14)11-22-19)18-10-17(21)7-4-13(18)3/h4-12H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea?
1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea has a molecular weight of 337.40 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 67974336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).