1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea

C21H18F3N3O4 — CID 71610682

IUPAC1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCn1c(=O)ccc2c(NC(=O)N[C@@H]3CCOc4cc(OC(F)(F)F)ccc43)cccc21
InChIInChI=1S/C21H18F3N3O4/c1-27-17-4-2-3-15(13(17)7-8-19(27)28)25-20(29)26-16-9-10-30-18-11-12(5-6-14(16)18)31-21(22,23)24/h2-8,11,16H,9-10H2,1H3,(H2,25,26,29)/t16-/m1/s1
InChIKeyVEZBSXNYYUGJGL-MRXNPFEDSA-N
MW433.39 g/mol
LogP4.08
Rot. Bonds3

About 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea

1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea (PubChem CID 71610682) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea.

Molecular Properties

Compound Name1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea
PubChem CID71610682
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCn1c(=O)ccc2c(NC(=O)N[C@@H]3CCOc4cc(OC(F)(F)F)ccc43)cccc21
InChIInChI=1S/C21H18F3N3O4/c1-27-17-4-2-3-15(13(17)7-8-19(27)28)25-20(29)26-16-9-10-30-18-11-12(5-6-14(16)18)31-21(22,23)24/h2-8,11,16H,9-10H2,1H3,(H2,25,26,29)/t16-/m1/s1
InChIKeyVEZBSXNYYUGJGL-MRXNPFEDSA-N
XLogP4.08
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea?
The IUPAC name of 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea (CID 71610682) is 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea.
What is the SMILES notation for 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea?
The canonical SMILES for 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea is Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CCOc4cc(OC(F)(F)F)ccc43)cccc21.
What is the InChIKey of 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea?
The InChIKey is VEZBSXNYYUGJGL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-27-17-4-2-3-15(13(17)7-8-19(27)28)25-20(29)26-16-9-10-30-18-11-12(5-6-14(16)18)31-21(22,23)24/h2-8,11,16H,9-10H2,1H3,(H2,25,26,29)/t16-/m1/s1.
What are the key properties of 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea?
1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea has a molecular weight of 433.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxoquinolin-5-yl)-3-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea is sourced from PubChem (CID 71610682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).