1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea

C22H24FN3O3 — CID 3194588

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCCO)C(=O)Nc3ccccc3F)cc12
InChIInChI=1S/C22H24FN3O3/c1-14-8-9-15(2)20-17(14)12-16(21(28)25-20)13-26(10-5-11-27)22(29)24-19-7-4-3-6-18(19)23/h3-4,6-9,12,27H,5,10-11,13H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyHMIVQSCNEZEEIZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.70
Rot. Bonds6

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea (PubChem CID 3194588) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea
PubChem CID3194588
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCCO)C(=O)Nc3ccccc3F)cc12
InChIInChI=1S/C22H24FN3O3/c1-14-8-9-15(2)20-17(14)12-16(21(28)25-20)13-26(10-5-11-27)22(29)24-19-7-4-3-6-18(19)23/h3-4,6-9,12,27H,5,10-11,13H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyHMIVQSCNEZEEIZ-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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea (CID 3194588) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea is Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)C(=O)Nc3ccccc3F)cc12.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea?
The InChIKey is HMIVQSCNEZEEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-14-8-9-15(2)20-17(14)12-16(21(28)25-20)13-26(10-5-11-27)22(29)24-19-7-4-3-6-18(19)23/h3-4,6-9,12,27H,5,10-11,13H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 3194588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).