1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea

C22H22FN3O — CID 66551086

IUPAC1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC[C@@H](c4ccccc4)C3)c(F)ccc2cn1
InChIInChI=1S/C22H22FN3O/c1-14-11-19-17(13-24-14)8-10-20(23)21(19)26-22(27)25-18-9-7-16(12-18)15-5-3-2-4-6-15/h2-6,8,10-11,13,16,18H,7,9,12H2,1H3,(H2,25,26,27)/t16-,18-/m1/s1
InChIKeyBLFYIBROKHRKEJ-SJLPKXTDSA-N
MW363.44 g/mol
LogP5.14
Rot. Bonds3

About 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea

1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea (PubChem CID 66551086) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea.

Molecular Properties

Compound Name1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
PubChem CID66551086
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC[C@@H](c4ccccc4)C3)c(F)ccc2cn1
InChIInChI=1S/C22H22FN3O/c1-14-11-19-17(13-24-14)8-10-20(23)21(19)26-22(27)25-18-9-7-16(12-18)15-5-3-2-4-6-15/h2-6,8,10-11,13,16,18H,7,9,12H2,1H3,(H2,25,26,27)/t16-,18-/m1/s1
InChIKeyBLFYIBROKHRKEJ-SJLPKXTDSA-N
XLogP5.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea?
The IUPAC name of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea (CID 66551086) is 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea.
What is the SMILES notation for 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea?
The canonical SMILES for 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea is Cc1cc2c(NC(=O)N[C@@H]3CC[C@@H](c4ccccc4)C3)c(F)ccc2cn1.
What is the InChIKey of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea?
The InChIKey is BLFYIBROKHRKEJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-14-11-19-17(13-24-14)8-10-20(23)21(19)26-22(27)25-18-9-7-16(12-18)15-5-3-2-4-6-15/h2-6,8,10-11,13,16,18H,7,9,12H2,1H3,(H2,25,26,27)/t16-,18-/m1/s1.
What are the key properties of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea?
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea has a molecular weight of 363.44 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea is sourced from PubChem (CID 66551086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).