N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H24FN3O3 — CID 39956346

IUPACN-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(C)[C@H](CNC(=O)CCN1C(=O)COc2ccccc21)c1cccc(F)c1
InChIInChI=1S/C21H24FN3O3/c1-24(2)18(15-6-5-7-16(22)12-15)13-23-20(26)10-11-25-17-8-3-4-9-19(17)28-14-21(25)27/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyVWLGFLFVYAKJED-GOSISDBHSA-N
MW385.44 g/mol
LogP2.36
Rot. Bonds7

About N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 39956346) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID39956346
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(C)[C@H](CNC(=O)CCN1C(=O)COc2ccccc21)c1cccc(F)c1
InChIInChI=1S/C21H24FN3O3/c1-24(2)18(15-6-5-7-16(22)12-15)13-23-20(26)10-11-25-17-8-3-4-9-19(17)28-14-21(25)27/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyVWLGFLFVYAKJED-GOSISDBHSA-N
XLogP2.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 34971634
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
CID 46438122
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 119526918
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 39956388
N-[2-(furan-2-yl)-2-hydroxyethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 86981077
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 25316791
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 55370053
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 60520260

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 39956346) is N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CN(C)[C@H](CNC(=O)CCN1C(=O)COc2ccccc21)c1cccc(F)c1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is VWLGFLFVYAKJED-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-24(2)18(15-6-5-7-16(22)12-15)13-23-20(26)10-11-25-17-8-3-4-9-19(17)28-14-21(25)27/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,23,26)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 385.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 39956346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).