1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea

C21H22FN3O3 — CID 654416

IUPAC1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
SMILESCc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C21H22FN3O3/c1-13-9-14(2)18-11-15(20(27)24-19(18)10-13)12-25(7-8-26)21(28)23-17-5-3-16(22)4-6-17/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyBFNXMPUQJLRZSZ-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.31
Rot. Bonds5

About 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea (PubChem CID 654416) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
PubChem CID654416
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
SMILESCc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C21H22FN3O3/c1-13-9-14(2)18-11-15(20(27)24-19(18)10-13)12-25(7-8-26)21(28)23-17-5-3-16(22)4-6-17/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyBFNXMPUQJLRZSZ-UHFFFAOYSA-N
XLogP3.31
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea (CID 654416) is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea is Cc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea?
The InChIKey is BFNXMPUQJLRZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13-9-14(2)18-11-15(20(27)24-19(18)10-13)12-25(7-8-26)21(28)23-17-5-3-16(22)4-6-17/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea?
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea has a molecular weight of 383.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 654416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).