1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea

C22H24FN3O3 — CID 3194402

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
SMILESCc1ccc2cc(CN(CCCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C
InChIInChI=1S/C22H24FN3O3/c1-14-4-5-16-12-17(21(28)25-20(16)15(14)2)13-26(10-3-11-27)22(29)24-19-8-6-18(23)7-9-19/h4-9,12,27H,3,10-11,13H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyJKWQYRZZBKXQCZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.70
Rot. Bonds6

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea (PubChem CID 3194402) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
PubChem CID3194402
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
SMILESCc1ccc2cc(CN(CCCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C
InChIInChI=1S/C22H24FN3O3/c1-14-4-5-16-12-17(21(28)25-20(16)15(14)2)13-26(10-3-11-27)22(29)24-19-8-6-18(23)7-9-19/h4-9,12,27H,3,10-11,13H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyJKWQYRZZBKXQCZ-UHFFFAOYSA-N
XLogP3.70
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea (CID 3194402) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea is Cc1ccc2cc(CN(CCCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The InChIKey is JKWQYRZZBKXQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-14-4-5-16-12-17(21(28)25-20(16)15(14)2)13-26(10-3-11-27)22(29)24-19-8-6-18(23)7-9-19/h4-9,12,27H,3,10-11,13H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea has a molecular weight of 397.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 3194402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).