N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H18FN3O4 — CID 171133351

IUPACN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1(C)Oc2ccc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)cc2NC1=O
InChIInChI=1S/C20H18FN3O4/c1-20(2)19(26)23-15-9-13(7-8-16(15)27-20)22-18(25)17-10-14(24-28-17)11-3-5-12(21)6-4-11/h3-9,17H,10H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRAYLRUUSBLBMDK-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.07
Rot. Bonds3

About N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 171133351) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID171133351
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC NameN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1(C)Oc2ccc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)cc2NC1=O
InChIInChI=1S/C20H18FN3O4/c1-20(2)19(26)23-15-9-13(7-8-16(15)27-20)22-18(25)17-10-14(24-28-17)11-3-5-12(21)6-4-11/h3-9,17H,10H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRAYLRUUSBLBMDK-UHFFFAOYSA-N
XLogP3.07
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503703
(5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7645639
N-(3-fluoro-4-methylphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491706
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436156
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503706
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
(5R)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503725
(5R)-N-cyclopropyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089743
3-(4-fluorophenyl)-N-[3-(methoxymethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133353
2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56730180
3-(4-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133441
3-(4-fluorophenyl)-N-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491778

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 171133351) is N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC1(C)Oc2ccc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)cc2NC1=O.
What is the InChIKey of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is RAYLRUUSBLBMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-20(2)19(26)23-15-9-13(7-8-16(15)27-20)22-18(25)17-10-14(24-28-17)11-3-5-12(21)6-4-11/h3-9,17H,10H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 383.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 171133351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).