1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea

C20H18F3N3O4 — CID 71611204

IUPAC1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea
SMILESO=C1COc2ccc(NC(=O)NCC3CCc4ccc(C(F)(F)F)cc4O3)cc2N1
InChIInChI=1S/C20H18F3N3O4/c21-20(22,23)12-3-1-11-2-5-14(30-17(11)7-12)9-24-19(28)25-13-4-6-16-15(8-13)26-18(27)10-29-16/h1,3-4,6-8,14H,2,5,9-10H2,(H,26,27)(H2,24,25,28)
InChIKeyLCJDCXRHRYGMIM-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.55
Rot. Bonds3

About 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea

1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea (PubChem CID 71611204) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea
PubChem CID71611204
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea
SMILESO=C1COc2ccc(NC(=O)NCC3CCc4ccc(C(F)(F)F)cc4O3)cc2N1
InChIInChI=1S/C20H18F3N3O4/c21-20(22,23)12-3-1-11-2-5-14(30-17(11)7-12)9-24-19(28)25-13-4-6-16-15(8-13)26-18(27)10-29-16/h1,3-4,6-8,14H,2,5,9-10H2,(H,26,27)(H2,24,25,28)
InChIKeyLCJDCXRHRYGMIM-UHFFFAOYSA-N
XLogP3.55
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea?
The IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea (CID 71611204) is 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea?
The canonical SMILES for 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea is O=C1COc2ccc(NC(=O)NCC3CCc4ccc(C(F)(F)F)cc4O3)cc2N1.
What is the InChIKey of 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea?
The InChIKey is LCJDCXRHRYGMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c21-20(22,23)12-3-1-11-2-5-14(30-17(11)7-12)9-24-19(28)25-13-4-6-16-15(8-13)26-18(27)10-29-16/h1,3-4,6-8,14H,2,5,9-10H2,(H,26,27)(H2,24,25,28).
What are the key properties of 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea?
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea has a molecular weight of 421.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methyl]urea is sourced from PubChem (CID 71611204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).