3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea

C26H30ClFN4O2 — CID 154929690

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESCCN1CCC(CN(CCc2c[nH]c(=O)c3ccccc23)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C26H30ClFN4O2/c1-2-31-12-9-18(10-13-31)17-32(26(34)30-20-7-8-24(28)23(27)15-20)14-11-19-16-29-25(33)22-6-4-3-5-21(19)22/h3-8,15-16,18H,2,9-14,17H2,1H3,(H,29,33)(H,30,34)
InChIKeyAEMXAORWVNXIMJ-UHFFFAOYSA-N
MW485.00 g/mol
LogP5.13
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (PubChem CID 154929690) has the molecular formula C26H30ClFN4O2 and a molecular weight of 485.00 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
PubChem CID154929690
Molecular FormulaC26H30ClFN4O2
Molecular Weight485.00 g/mol
Exact Mass484.20
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESCCN1CCC(CN(CCc2c[nH]c(=O)c3ccccc23)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C26H30ClFN4O2/c1-2-31-12-9-18(10-13-31)17-32(26(34)30-20-7-8-24(28)23(27)15-20)14-11-19-16-29-25(33)22-6-4-3-5-21(19)22/h3-8,15-16,18H,2,9-14,17H2,1H3,(H,29,33)(H,30,34)
InChIKeyAEMXAORWVNXIMJ-UHFFFAOYSA-N
XLogP5.13
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (CID 154929690) is 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is CCN1CCC(CN(CCc2c[nH]c(=O)c3ccccc23)C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The InChIKey is AEMXAORWVNXIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O2/c1-2-31-12-9-18(10-13-31)17-32(26(34)30-20-7-8-24(28)23(27)15-20)14-11-19-16-29-25(33)22-6-4-3-5-21(19)22/h3-8,15-16,18H,2,9-14,17H2,1H3,(H,29,33)(H,30,34).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea has a molecular weight of 485.00 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is sourced from PubChem (CID 154929690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).