N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C25H22F2N2O4 — CID 24586565

IUPACN-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NC(c2ccccc2)c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C25H22F2N2O4/c1-16-24(31)29(20-9-5-6-10-21(20)32-16)15-22(30)28-23(17-7-3-2-4-8-17)18-11-13-19(14-12-18)33-25(26)27/h2-14,16,23,25H,15H2,1H3,(H,28,30)
InChIKeyABMYHSJQYBZBJV-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.31
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 24586565) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID24586565
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC NameN-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NC(c2ccccc2)c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C25H22F2N2O4/c1-16-24(31)29(20-9-5-6-10-21(20)32-16)15-22(30)28-23(17-7-3-2-4-8-17)18-11-13-19(14-12-18)33-25(26)27/h2-14,16,23,25H,15H2,1H3,(H,28,30)
InChIKeyABMYHSJQYBZBJV-UHFFFAOYSA-N
XLogP4.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
CID 52545532
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
CID 52545533
(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 125153283
3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 45338507
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558327
N-(dicyclopropylmethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24620792
N-(dicyclopropylmethyl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 30263890
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119136626
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686
N-[2-(diethylamino)-2-phenylethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18167207

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 24586565) is N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC1Oc2ccccc2N(CC(=O)NC(c2ccccc2)c2ccc(OC(F)F)cc2)C1=O.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is ABMYHSJQYBZBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c1-16-24(31)29(20-9-5-6-10-21(20)32-16)15-22(30)28-23(17-7-3-2-4-8-17)18-11-13-19(14-12-18)33-25(26)27/h2-14,16,23,25H,15H2,1H3,(H,28,30).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 452.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 24586565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).