N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide

C16H20FN3O3 — CID 53240459

IUPACN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)c([C@]3(C)CCOC(N)=N3)c2)COC1
InChIInChI=1S/C16H20FN3O3/c1-15(8-22-9-15)13(21)19-10-3-4-12(17)11(7-10)16(2)5-6-23-14(18)20-16/h3-4,7H,5-6,8-9H2,1-2H3,(H2,18,20)(H,19,21)/t16-/m0/s1
InChIKeyQDRNQYAEQHSHHW-INIZCTEOSA-N
MW321.35 g/mol
LogP1.75
Rot. Bonds3

About N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide (PubChem CID 53240459) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
PubChem CID53240459
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)c([C@]3(C)CCOC(N)=N3)c2)COC1
InChIInChI=1S/C16H20FN3O3/c1-15(8-22-9-15)13(21)19-10-3-4-12(17)11(7-10)16(2)5-6-23-14(18)20-16/h3-4,7H,5-6,8-9H2,1-2H3,(H2,18,20)(H,19,21)/t16-/m0/s1
InChIKeyQDRNQYAEQHSHHW-INIZCTEOSA-N
XLogP1.75
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyano-cyclopropanecarboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
CID 66558857
Cyclopropanecarboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
CID 66558859
2,2-Difluoro-cyclopropanecarboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4,5-dimethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
CID 66559188
N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]cyclopropanecarboxamide
CID 89809582
(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide
CID 90412345
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide
CID 90413093
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
CID 90413219
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methoxypropanamide
CID 90412785
(3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide
CID 90413132
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-oxocyclobutane-1-carboxamide
CID 90413255
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxane-4-carboxamide
CID 90414541
N-[3-((R)-2-Amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-acetamide
CID 53241304

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide (CID 53240459) is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide is CC1(C(=O)Nc2ccc(F)c([C@]3(C)CCOC(N)=N3)c2)COC1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide?
The InChIKey is QDRNQYAEQHSHHW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-15(8-22-9-15)13(21)19-10-3-4-12(17)11(7-10)16(2)5-6-23-14(18)20-16/h3-4,7H,5-6,8-9H2,1-2H3,(H2,18,20)(H,19,21)/t16-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide has a molecular weight of 321.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide is sourced from PubChem (CID 53240459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).