N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide

C30H25FN2O6 — CID 46034434

IUPACN-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccccc4F)cc32)o1
InChIInChI=1S/C30H25FN2O6/c1-32(16-20-7-3-2-4-8-20)30(36)28-14-12-22(39-28)17-33-24-15-21(11-13-27(24)38-19-29(33)35)25(34)18-37-26-10-6-5-9-23(26)31/h2-15H,16-19H2,1H3
InChIKeyOBAZRCFRGYBSAC-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.88
Rot. Bonds9

About N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide

N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide (PubChem CID 46034434) has the molecular formula C30H25FN2O6 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide
PubChem CID46034434
Molecular FormulaC30H25FN2O6
Molecular Weight528.54 g/mol
Exact Mass528.17
IUPAC NameN-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccccc4F)cc32)o1
InChIInChI=1S/C30H25FN2O6/c1-32(16-20-7-3-2-4-8-20)30(36)28-14-12-22(39-28)17-33-24-15-21(11-13-27(24)38-19-29(33)35)25(34)18-37-26-10-6-5-9-23(26)31/h2-15H,16-19H2,1H3
InChIKeyOBAZRCFRGYBSAC-UHFFFAOYSA-N
XLogP4.88
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034421
5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 46034424
N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846322
5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 46034282
N-cyclohexyl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846377
5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423565
N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846372
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
CID 42847209
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42846261
6-[2-(4-fluorophenoxy)acetyl]-4-[[5-(morpholine-4-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 46034461
N-cyclopropyl-5-[[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846301
N-(cyclopropylmethyl)-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034328

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide (CID 46034434) is N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccccc4F)cc32)o1.
What is the InChIKey of N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide?
The InChIKey is OBAZRCFRGYBSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O6/c1-32(16-20-7-3-2-4-8-20)30(36)28-14-12-22(39-28)17-33-24-15-21(11-13-27(24)38-19-29(33)35)25(34)18-37-26-10-6-5-9-23(26)31/h2-15H,16-19H2,1H3.
What are the key properties of N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide?
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 46034434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).