1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea

C23H25FN4O — CID 10385845

IUPAC1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2CCCCCC2)c(F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C23H25FN4O/c24-20-14-17(8-9-22(20)28-12-3-1-2-4-13-28)15-26-23(29)27-21-7-5-6-18-16-25-11-10-19(18)21/h5-11,14,16H,1-4,12-13,15H2,(H2,26,27,29)
InChIKeyFGHMUMXBRABSJJ-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.08
Rot. Bonds4

About 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea

1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 10385845) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID10385845
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2CCCCCC2)c(F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C23H25FN4O/c24-20-14-17(8-9-22(20)28-12-3-1-2-4-13-28)15-26-23(29)27-21-7-5-6-18-16-25-11-10-19(18)21/h5-11,14,16H,1-4,12-13,15H2,(H2,26,27,29)
InChIKeyFGHMUMXBRABSJJ-UHFFFAOYSA-N
XLogP5.08
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea (CID 10385845) is 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea is O=C(NCc1ccc(N2CCCCCC2)c(F)c1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is FGHMUMXBRABSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c24-20-14-17(8-9-22(20)28-12-3-1-2-4-13-28)15-26-23(29)27-21-7-5-6-18-16-25-11-10-19(18)21/h5-11,14,16H,1-4,12-13,15H2,(H2,26,27,29).
What are the key properties of 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 392.48 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepan-1-yl)-3-fluorophenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10385845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).