1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea

C26H23FN4O — CID 16748248

IUPAC1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(N4Cc5ccccc5C4)c(F)c3)cccc2cn1
InChIInChI=1S/C26H23FN4O/c1-17-11-22-19(14-28-17)7-4-8-24(22)30-26(32)29-13-18-9-10-25(23(27)12-18)31-15-20-5-2-3-6-21(20)16-31/h2-12,14H,13,15-16H2,1H3,(H2,29,30,32)
InChIKeyVUZBHKUPTNGAHW-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.52
Rot. Bonds4

About 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea

1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 16748248) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID16748248
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(N4Cc5ccccc5C4)c(F)c3)cccc2cn1
InChIInChI=1S/C26H23FN4O/c1-17-11-22-19(14-28-17)7-4-8-24(22)30-26(32)29-13-18-9-10-25(23(27)12-18)31-15-20-5-2-3-6-21(20)16-31/h2-12,14H,13,15-16H2,1H3,(H2,29,30,32)
InChIKeyVUZBHKUPTNGAHW-UHFFFAOYSA-N
XLogP5.52
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea with MolForge

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Related Compounds

Lisuride
CID 28864
Terguride
CID 443951
CY 208-243
CID 58144
Sgc707
CID 90642938
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,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea (CID 16748248) is 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)NCc3ccc(N4Cc5ccccc5C4)c(F)c3)cccc2cn1.
What is the InChIKey of 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is VUZBHKUPTNGAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O/c1-17-11-22-19(14-28-17)7-4-8-24(22)30-26(32)29-13-18-9-10-25(23(27)12-18)31-15-20-5-2-3-6-21(20)16-31/h2-12,14H,13,15-16H2,1H3,(H2,29,30,32).
What are the key properties of 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea?
1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 426.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 16748248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).