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

C18H16FN3O — CID 57410726

IUPAC1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIInChI=1S/C18H16FN3O/c1-11-3-6-15(19)9-16(11)13-5-4-12-8-17(22-18(23)20-2)21-10-14(12)7-13/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyUUEHFZGAHRPXIL-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.10
Rot. Bonds2

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

1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea (PubChem CID 57410726) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea
PubChem CID57410726
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIInChI=1S/C18H16FN3O/c1-11-3-6-15(19)9-16(11)13-5-4-12-8-17(22-18(23)20-2)21-10-14(12)7-13/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyUUEHFZGAHRPXIL-UHFFFAOYSA-N
XLogP4.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

A-425619
CID 8068410
1-[2-Amino-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5328125
1-[2-Amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329122
N-[1-(4-tert-butylphenyl)ethyl]-N'-5-isoquinolinylurea
CID 9975006
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550
N-(3-amino-5-isoquinolinyl)-N'-[4-(1-azepanyl)benzyl]urea
CID 10452949
1-Isoquinolin-5-yl-3-{1-[4-(trifluoromethyl)phenyl]ethyl}urea
CID 10473617
1-Phenyl-3-(3-(pyridin-2-yl)isoquinolin-1-yl)urea
CID 10640891
3-{Cyclopropyl[4-(trifluoromethyl)phenyl]methyl}-1-isoquinolin-5-ylurea
CID 11257635
Urea, N-5-isoquinolinyl-N'-[[3-(trifluoromethyl)phenyl]methyl]-
CID 11725098
3-{1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethyl}-1-isoquinolin-5-ylurea
CID 22032592

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea?
The IUPAC name of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea (CID 57410726) is 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea?
The canonical SMILES for 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea is CNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1.
What is the InChIKey of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea?
The InChIKey is UUEHFZGAHRPXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-11-3-6-15(19)9-16(11)13-5-4-12-8-17(22-18(23)20-2)21-10-14(12)7-13/h3-10H,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea?
1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methylurea has a molecular weight of 309.34 g/mol, XLogP of 4.10, 2 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-methylurea is sourced from PubChem (CID 57410726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).