1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea

C22H21F2N3O — CID 66549650

IUPAC1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC[C@@H](c4ccccc4F)C3)c(F)ccc2cn1
InChIInChI=1S/C22H21F2N3O/c1-13-10-18-15(12-25-13)7-9-20(24)21(18)27-22(28)26-16-8-6-14(11-16)17-4-2-3-5-19(17)23/h2-5,7,9-10,12,14,16H,6,8,11H2,1H3,(H2,26,27,28)/t14-,16-/m1/s1
InChIKeyPJVXUKARZNCIRA-GDBMZVCRSA-N
MW381.43 g/mol
LogP5.28
Rot. Bonds3

About 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea

1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea (PubChem CID 66549650) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
PubChem CID66549650
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC[C@@H](c4ccccc4F)C3)c(F)ccc2cn1
InChIInChI=1S/C22H21F2N3O/c1-13-10-18-15(12-25-13)7-9-20(24)21(18)27-22(28)26-16-8-6-14(11-16)17-4-2-3-5-19(17)23/h2-5,7,9-10,12,14,16H,6,8,11H2,1H3,(H2,26,27,28)/t14-,16-/m1/s1
InChIKeyPJVXUKARZNCIRA-GDBMZVCRSA-N
XLogP5.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.28
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-(2-fluorophenyl)cyclopentyl]urea?
The IUPAC name of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea (CID 66549650) is 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea.
What is the SMILES notation for 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea?
The canonical SMILES for 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea is Cc1cc2c(NC(=O)N[C@@H]3CC[C@@H](c4ccccc4F)C3)c(F)ccc2cn1.
What is the InChIKey of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea?
The InChIKey is PJVXUKARZNCIRA-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H21F2N3O/c1-13-10-18-15(12-25-13)7-9-20(24)21(18)27-22(28)26-16-8-6-14(11-16)17-4-2-3-5-19(17)23/h2-5,7,9-10,12,14,16H,6,8,11H2,1H3,(H2,26,27,28)/t14-,16-/m1/s1.
What are the key properties of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea?
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea has a molecular weight of 381.43 g/mol, XLogP of 5.28, 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-(2-fluorophenyl)cyclopentyl]urea is sourced from PubChem (CID 66549650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).