5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide

C28H20ClFN2O6 — CID 46034282

IUPAC5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
SMILESO=C(COc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(C(=O)Nc3ccc(F)cc3)o1)C(=O)CO2
InChIInChI=1S/C28H20ClFN2O6/c29-21-3-1-2-4-24(21)36-15-23(33)17-5-11-25-22(13-17)32(27(34)16-37-25)14-20-10-12-26(38-20)28(35)31-19-8-6-18(30)7-9-19/h1-13H,14-16H2,(H,31,35)
InChIKeySCUFODSKTXEXSO-UHFFFAOYSA-N
MW534.93 g/mol
LogP5.51
Rot. Bonds8

About 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide

5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide (PubChem CID 46034282) has the molecular formula C28H20ClFN2O6 and a molecular weight of 534.93 g/mol. Its IUPAC name is 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
PubChem CID46034282
Molecular FormulaC28H20ClFN2O6
Molecular Weight534.93 g/mol
Exact Mass534.10
IUPAC Name5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
SMILESO=C(COc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(C(=O)Nc3ccc(F)cc3)o1)C(=O)CO2
InChIInChI=1S/C28H20ClFN2O6/c29-21-3-1-2-4-24(21)36-15-23(33)17-5-11-25-22(13-17)32(27(34)16-37-25)14-20-10-12-26(38-20)28(35)31-19-8-6-18(30)7-9-19/h1-13H,14-16H2,(H,31,35)
InChIKeySCUFODSKTXEXSO-UHFFFAOYSA-N
XLogP5.51
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846322
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034421
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42846261
5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 46034424
5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423565
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-fluorophenyl)acetamide
CID 46155446
N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846372
N-cyclohexyl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846377
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide
CID 46034434
6-[2-(4-fluorophenoxy)acetyl]-4-[[5-(morpholine-4-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 46034461
N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023940
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423559

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The IUPAC name of 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide (CID 46034282) is 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide is O=C(COc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(C(=O)Nc3ccc(F)cc3)o1)C(=O)CO2.
What is the InChIKey of 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The InChIKey is SCUFODSKTXEXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN2O6/c29-21-3-1-2-4-24(21)36-15-23(33)17-5-11-25-22(13-17)32(27(34)16-37-25)14-20-10-12-26(38-20)28(35)31-19-8-6-18(30)7-9-19/h1-13H,14-16H2,(H,31,35).
What are the key properties of 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide has a molecular weight of 534.93 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 46034282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).