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

C22H21F2N3O — CID 66549466

IUPAC1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4cccc(F)c4)C3)c(F)ccc2cn1
InChIInChI=1S/C22H21F2N3O/c1-13-9-19-16(12-25-13)6-8-20(24)21(19)27-22(28)26-18-7-5-15(11-18)14-3-2-4-17(23)10-14/h2-4,6,8-10,12,15,18H,5,7,11H2,1H3,(H2,26,27,28)/t15-,18+/m0/s1
InChIKeyPAFRMBKESKKSIA-MAUKXSAKSA-N
MW381.43 g/mol
LogP5.28
Rot. Bonds3

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

1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea (PubChem CID 66549466) 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,3S)-3-(3-fluorophenyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
PubChem CID66549466
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4cccc(F)c4)C3)c(F)ccc2cn1
InChIInChI=1S/C22H21F2N3O/c1-13-9-19-16(12-25-13)6-8-20(24)21(19)27-22(28)26-18-7-5-15(11-18)14-3-2-4-17(23)10-14/h2-4,6,8-10,12,15,18H,5,7,11H2,1H3,(H2,26,27,28)/t15-,18+/m0/s1
InChIKeyPAFRMBKESKKSIA-MAUKXSAKSA-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

Analyze 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea with MolForge

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Related Compounds

Terguride
CID 443951
PF-750
CID 25154868
A-425619
CID 8068410
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 68313317
N-[1-(4-tert-butylphenyl)ethyl]-N'-5-isoquinolinylurea
CID 9975006
N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 9977590
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea?
The IUPAC name of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea (CID 66549466) is 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea.
What is the SMILES notation for 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea?
The canonical SMILES for 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea is Cc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4cccc(F)c4)C3)c(F)ccc2cn1.
What is the InChIKey of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea?
The InChIKey is PAFRMBKESKKSIA-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H21F2N3O/c1-13-9-19-16(12-25-13)6-8-20(24)21(19)27-22(28)26-18-7-5-15(11-18)14-3-2-4-17(23)10-14/h2-4,6,8-10,12,15,18H,5,7,11H2,1H3,(H2,26,27,28)/t15-,18+/m0/s1.
What are the key properties of 1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea?
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-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,3S)-3-(3-fluorophenyl)cyclopentyl]urea is sourced from PubChem (CID 66549466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).