4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide

C21H21FN2O4 — CID 3250619

IUPAC4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCC(=O)c1ccc2c(c1)N(CCCC(=O)NCc1ccc(F)cc1)C(=O)CO2
InChIInChI=1S/C21H21FN2O4/c1-14(25)16-6-9-19-18(11-16)24(21(27)13-28-19)10-2-3-20(26)23-12-15-4-7-17(22)8-5-15/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,26)
InChIKeyACNOYSQZQPCQPK-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.85
Rot. Bonds7

About 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide

4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 3250619) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID3250619
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCC(=O)c1ccc2c(c1)N(CCCC(=O)NCc1ccc(F)cc1)C(=O)CO2
InChIInChI=1S/C21H21FN2O4/c1-14(25)16-6-9-19-18(11-16)24(21(27)13-28-19)10-2-3-20(26)23-12-15-4-7-17(22)8-5-15/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,26)
InChIKeyACNOYSQZQPCQPK-UHFFFAOYSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 3542714
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
CID 42786144
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
N-[(4-fluorophenyl)methyl]-4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4590099
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846957
4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846882
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 25316791
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
N-[2-(4-fluorophenyl)ethyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763854
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 46155152

Frequently Asked Questions

What is the IUPAC name of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide (CID 3250619) is 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide is CC(=O)c1ccc2c(c1)N(CCCC(=O)NCc1ccc(F)cc1)C(=O)CO2.
What is the InChIKey of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is ACNOYSQZQPCQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-14(25)16-6-9-19-18(11-16)24(21(27)13-28-19)10-2-3-20(26)23-12-15-4-7-17(22)8-5-15/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,26).
What are the key properties of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide?
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 384.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 3250619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).