N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C20H20F2N2O3 — CID 51265270

IUPACN-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NC(C)c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C20H20F2N2O3/c1-12(14-7-8-15(21)16(22)11-14)23-19(25)9-10-24-17-5-3-4-6-18(17)27-13(2)20(24)26/h3-8,11-13H,9-10H2,1-2H3,(H,23,25)
InChIKeyXPEKKVMRVJFTIA-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.35
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 51265270) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID51265270
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NC(C)c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C20H20F2N2O3/c1-12(14-7-8-15(21)16(22)11-14)23-19(25)9-10-24-17-5-3-4-6-18(17)27-13(2)20(24)26/h3-8,11-13H,9-10H2,1-2H3,(H,23,25)
InChIKeyXPEKKVMRVJFTIA-UHFFFAOYSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
N-(1-methoxypropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18161160
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51266851
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132074
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 60566345
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 97004073
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 51265270) is N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)NC(C)c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is XPEKKVMRVJFTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-12(14-7-8-15(21)16(22)11-14)23-19(25)9-10-24-17-5-3-4-6-18(17)27-13(2)20(24)26/h3-8,11-13H,9-10H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 374.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 51265270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).