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

C29H22ClFN2O6 — CID 42846261

IUPAC5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
SMILESO=C(COc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccc(F)cc3)o1)C(=O)CO2
InChIInChI=1S/C29H22ClFN2O6/c30-20-4-8-22(9-5-20)37-16-25(34)19-3-11-26-24(13-19)33(28(35)17-38-26)15-23-10-12-27(39-23)29(36)32-14-18-1-6-21(31)7-2-18/h1-13H,14-17H2,(H,32,36)
InChIKeyPIJCJLATSYEPEA-UHFFFAOYSA-N
MW548.95 g/mol
LogP5.19
Rot. Bonds9

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

5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide (PubChem CID 42846261) has the molecular formula C29H22ClFN2O6 and a molecular weight of 548.95 g/mol. Its IUPAC name is 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
PubChem CID42846261
Molecular FormulaC29H22ClFN2O6
Molecular Weight548.95 g/mol
Exact Mass548.12
IUPAC Name5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
SMILESO=C(COc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccc(F)cc3)o1)C(=O)CO2
InChIInChI=1S/C29H22ClFN2O6/c30-20-4-8-22(9-5-20)37-16-25(34)19-3-11-26-24(13-19)33(28(35)17-38-26)15-23-10-12-27(39-23)29(36)32-14-18-1-6-21(31)7-2-18/h1-13H,14-17H2,(H,32,36)
InChIKeyPIJCJLATSYEPEA-UHFFFAOYSA-N
XLogP5.19
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 55.19
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-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423559
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-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 46034362
5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 46034282
N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 93319013
N-butan-2-yl-5-[[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034501
N-(cyclopropylmethyl)-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034328
5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 46034424
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 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The IUPAC name of 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide (CID 42846261) is 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide is O=C(COc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccc(F)cc3)o1)C(=O)CO2.
What is the InChIKey of 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The InChIKey is PIJCJLATSYEPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O6/c30-20-4-8-22(9-5-20)37-16-25(34)19-3-11-26-24(13-19)33(28(35)17-38-26)15-23-10-12-27(39-23)29(36)32-14-18-1-6-21(31)7-2-18/h1-13H,14-17H2,(H,32,36).
What are the key properties of 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide has a molecular weight of 548.95 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 42846261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).