1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea

C17H14FN3O2 — CID 167836215

IUPAC1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Oc2cccc(F)c2)c2ccncc12
InChIInChI=1S/C17H14FN3O2/c1-19-17(22)21-15-5-6-16(13-7-8-20-10-14(13)15)23-12-4-2-3-11(18)9-12/h2-10H,1H3,(H2,19,21,22)
InChIKeyFFAKFTUDLDKHEA-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.92
Rot. Bonds3

About 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea

1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea (PubChem CID 167836215) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea
PubChem CID167836215
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Oc2cccc(F)c2)c2ccncc12
InChIInChI=1S/C17H14FN3O2/c1-19-17(22)21-15-5-6-16(13-7-8-20-10-14(13)15)23-12-4-2-3-11(18)9-12/h2-10H,1H3,(H2,19,21,22)
InChIKeyFFAKFTUDLDKHEA-UHFFFAOYSA-N
XLogP3.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
CID 86890503
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(4-oxocinnolin-1-yl)acetamide
CID 86887199
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 167755487
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 166189624
1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea
CID 23134043
1-[2-fluoro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-methylurea
CID 70953580
(2R)-2-methoxy-N-[8-[[(2R)-2-methoxypropanoyl]amino]isoquinolin-5-yl]propanamide
CID 125138786
1-[3-bromo-4-(3-fluorophenoxy)phenyl]ethanone
CID 62909024
N-[4-(3-fluorophenoxy)-2-pyridinyl]acetamide
CID 141205782
1-[4-(2-fluorophenoxy)-2-pyridinyl]-3-methylurea
CID 155512123
1-methyl-3-(3-methyl-4-pyridinyl)urea
CID 103881209
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea?
The IUPAC name of 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea (CID 167836215) is 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea.
What is the SMILES notation for 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea?
The canonical SMILES for 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea is CNC(=O)Nc1ccc(Oc2cccc(F)c2)c2ccncc12.
What is the InChIKey of 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea?
The InChIKey is FFAKFTUDLDKHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-19-17(22)21-15-5-6-16(13-7-8-20-10-14(13)15)23-12-4-2-3-11(18)9-12/h2-10H,1H3,(H2,19,21,22).
What are the key properties of 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea?
1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea has a molecular weight of 311.32 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea is sourced from PubChem (CID 167836215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).