1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea

C22H22FN3O2 — CID 1457580

IUPAC1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(C(=O)Nc3ccccc3F)C3CC3)cc2c1
InChIInChI=1S/C22H22FN3O2/c1-13-9-14(2)20-15(10-13)11-16(21(27)25-20)12-26(17-7-8-17)22(28)24-19-6-4-3-5-18(19)23/h3-6,9-11,17H,7-8,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyQXWWGWAJSPJSNN-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.48
Rot. Bonds4

About 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea

1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea (PubChem CID 1457580) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
PubChem CID1457580
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(C(=O)Nc3ccccc3F)C3CC3)cc2c1
InChIInChI=1S/C22H22FN3O2/c1-13-9-14(2)20-15(10-13)11-16(21(27)25-20)12-26(17-7-8-17)22(28)24-19-6-4-3-5-18(19)23/h3-6,9-11,17H,7-8,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyQXWWGWAJSPJSNN-UHFFFAOYSA-N
XLogP4.48
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea (CID 1457580) is 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea is Cc1cc(C)c2[nH]c(=O)c(CN(C(=O)Nc3ccccc3F)C3CC3)cc2c1.
What is the InChIKey of 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea?
The InChIKey is QXWWGWAJSPJSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-13-9-14(2)20-15(10-13)11-16(21(27)25-20)12-26(17-7-8-17)22(28)24-19-6-4-3-5-18(19)23/h3-6,9-11,17H,7-8,12H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea?
1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea has a molecular weight of 379.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 1457580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).