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

C29H23FN2O6 — CID 42846322

IUPACN-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
SMILESO=C(COc1ccccc1)c1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccc(F)cc3)o1)C(=O)CO2
InChIInChI=1S/C29H23FN2O6/c30-21-9-6-19(7-10-21)15-31-29(35)27-13-11-23(38-27)16-32-24-14-20(8-12-26(24)37-18-28(32)34)25(33)17-36-22-4-2-1-3-5-22/h1-14H,15-18H2,(H,31,35)
InChIKeyDNTIHRJKIFALJL-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.54
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide (PubChem CID 42846322) has the molecular formula C29H23FN2O6 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
PubChem CID42846322
Molecular FormulaC29H23FN2O6
Molecular Weight514.51 g/mol
Exact Mass514.15
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
SMILESO=C(COc1ccccc1)c1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccc(F)cc3)o1)C(=O)CO2
InChIInChI=1S/C29H23FN2O6/c30-21-9-6-19(7-10-21)15-31-29(35)27-13-11-23(38-27)16-32-24-14-20(8-12-26(24)37-18-28(32)34)25(33)17-36-22-4-2-1-3-5-22/h1-14H,15-18H2,(H,31,35)
InChIKeyDNTIHRJKIFALJL-UHFFFAOYSA-N
XLogP4.54
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42846261
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-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423565
6-[2-(4-fluorophenoxy)acetyl]-4-[[5-(morpholine-4-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 46034461
5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 46034282
N-(cyclopropylmethyl)-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034328
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423559
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-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 46034362
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide
CID 46034434
5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93319001
N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034326

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide (CID 42846322) is N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide is O=C(COc1ccccc1)c1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccc(F)cc3)o1)C(=O)CO2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The InChIKey is DNTIHRJKIFALJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O6/c30-21-9-6-19(7-10-21)15-31-29(35)27-13-11-23(38-27)16-32-24-14-20(8-12-26(24)37-18-28(32)34)25(33)17-36-22-4-2-1-3-5-22/h1-14H,15-18H2,(H,31,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 42846322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).