N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide

C18H15ClFN3O4 — CID 46199761

IUPACN-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide
SMILESCC(NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H15ClFN3O4/c1-9(10-2-5-15-14(6-10)23-16(24)8-27-15)21-17(25)18(26)22-11-3-4-12(19)13(20)7-11/h2-7,9H,8H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyNCFPUUVKYXSVSV-UHFFFAOYSA-N
MW391.79 g/mol
LogP2.63
Rot. Bonds3

About N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide

N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide (PubChem CID 46199761) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide
PubChem CID46199761
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC NameN-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide
SMILESCC(NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H15ClFN3O4/c1-9(10-2-5-15-14(6-10)23-16(24)8-27-15)21-17(25)18(26)22-11-3-4-12(19)13(20)7-11/h2-7,9H,8H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyNCFPUUVKYXSVSV-UHFFFAOYSA-N
XLogP2.63
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107991749
1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 86987409
1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 86856244
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 100632647
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide (CID 46199761) is N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide is CC(NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide?
The InChIKey is NCFPUUVKYXSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c1-9(10-2-5-15-14(6-10)23-16(24)8-27-15)21-17(25)18(26)22-11-3-4-12(19)13(20)7-11/h2-7,9H,8H2,1H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide?
N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide has a molecular weight of 391.79 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide is sourced from PubChem (CID 46199761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).