N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H13ClFN3O4 — CID 51114680

IUPACN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C1COc2cc(NC(=O)C3CC(c4cccc(F)c4)=NO3)c(Cl)cc2N1
InChIInChI=1S/C18H13ClFN3O4/c19-11-5-14-15(26-8-17(24)21-14)7-13(11)22-18(25)16-6-12(23-27-16)9-2-1-3-10(20)4-9/h1-5,7,16H,6,8H2,(H,21,24)(H,22,25)
InChIKeyYABLFDILYAYIMH-UHFFFAOYSA-N
MW389.77 g/mol
LogP2.94
Rot. Bonds3

About N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 51114680) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID51114680
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C1COc2cc(NC(=O)C3CC(c4cccc(F)c4)=NO3)c(Cl)cc2N1
InChIInChI=1S/C18H13ClFN3O4/c19-11-5-14-15(26-8-17(24)21-14)7-13(11)22-18(25)16-6-12(23-27-16)9-2-1-3-10(20)4-9/h1-5,7,16H,6,8H2,(H,21,24)(H,22,25)
InChIKeyYABLFDILYAYIMH-UHFFFAOYSA-N
XLogP2.94
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 51114680) is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C1COc2cc(NC(=O)C3CC(c4cccc(F)c4)=NO3)c(Cl)cc2N1.
What is the InChIKey of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YABLFDILYAYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c19-11-5-14-15(26-8-17(24)21-14)7-13(11)22-18(25)16-6-12(23-27-16)9-2-1-3-10(20)4-9/h1-5,7,16H,6,8H2,(H,21,24)(H,22,25).
What are the key properties of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 389.77 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51114680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).