1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

C17H15F2N3O3 — CID 86856244

IUPAC1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESCC(NC(=O)Nc1cccc(F)c1F)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H15F2N3O3/c1-9(10-5-6-14-13(7-10)21-15(23)8-25-14)20-17(24)22-12-4-2-3-11(18)16(12)19/h2-7,9H,8H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyHUMACFDVAZDFIU-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.18
Rot. Bonds3

About 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (PubChem CID 86856244) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
PubChem CID86856244
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESCC(NC(=O)Nc1cccc(F)c1F)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H15F2N3O3/c1-9(10-5-6-14-13(7-10)21-15(23)8-25-14)20-17(24)22-12-4-2-3-11(18)16(12)19/h2-7,9H,8H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyHUMACFDVAZDFIU-UHFFFAOYSA-N
XLogP3.18
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 86987409
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide
CID 46199761
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
1-(2,3-difluorophenyl)-3-[1-(4-methylphenyl)ethyl]urea
CID 86856228
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 100632647
1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94120512
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 71896042
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43063607

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The IUPAC name of 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (CID 86856244) is 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is CC(NC(=O)Nc1cccc(F)c1F)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The InChIKey is HUMACFDVAZDFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-9(10-5-6-14-13(7-10)21-15(23)8-25-14)20-17(24)22-12-4-2-3-11(18)16(12)19/h2-7,9H,8H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea has a molecular weight of 347.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is sourced from PubChem (CID 86856244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).