1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea

C21H20F3N3O3 — CID 71611909

IUPAC1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CCOc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C21H20F3N3O3/c1-27-17-11-14(5-2-12(17)3-7-19(27)28)25-20(29)26-16-8-9-30-18-10-13(21(22,23)24)4-6-15(16)18/h2,4-6,10-11,16H,3,7-9H2,1H3,(H2,25,26,29)/t16-/m1/s1
InChIKeyLSXHKLWEFFPLAQ-MRXNPFEDSA-N
MW419.40 g/mol
LogP4.26
Rot. Bonds2

About 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea

1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea (PubChem CID 71611909) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea
PubChem CID71611909
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CCOc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C21H20F3N3O3/c1-27-17-11-14(5-2-12(17)3-7-19(27)28)25-20(29)26-16-8-9-30-18-10-13(21(22,23)24)4-6-15(16)18/h2,4-6,10-11,16H,3,7-9H2,1H3,(H2,25,26,29)/t16-/m1/s1
InChIKeyLSXHKLWEFFPLAQ-MRXNPFEDSA-N
XLogP4.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea?
The IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea (CID 71611909) is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea.
What is the SMILES notation for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea?
The canonical SMILES for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea is CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CCOc4cc(C(F)(F)F)ccc43)cc21.
What is the InChIKey of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea?
The InChIKey is LSXHKLWEFFPLAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-27-17-11-14(5-2-12(17)3-7-19(27)28)25-20(29)26-16-8-9-30-18-10-13(21(22,23)24)4-6-15(16)18/h2,4-6,10-11,16H,3,7-9H2,1H3,(H2,25,26,29)/t16-/m1/s1.
What are the key properties of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea?
1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea has a molecular weight of 419.40 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[(4R)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea is sourced from PubChem (CID 71611909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).