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

C17H19FN4O3 — CID 53230335

IUPACN-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCC[C@@]1(c2cc(NC(=O)c3coc(C)n3)ccc2F)CCOC(N)=N1
InChIInChI=1S/C17H19FN4O3/c1-3-17(6-7-24-16(19)22-17)12-8-11(4-5-13(12)18)21-15(23)14-9-25-10(2)20-14/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,22)(H,21,23)/t17-/m0/s1
InChIKeyINEJNBZQGFDDGB-KRWDZBQOSA-N
MW346.36 g/mol
LogP2.71
Rot. Bonds4

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

N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 53230335) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID53230335
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC NameN-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCC[C@@]1(c2cc(NC(=O)c3coc(C)n3)ccc2F)CCOC(N)=N1
InChIInChI=1S/C17H19FN4O3/c1-3-17(6-7-24-16(19)22-17)12-8-11(4-5-13(12)18)21-15(23)14-9-25-10(2)20-14/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,22)(H,21,23)/t17-/m0/s1
InChIKeyINEJNBZQGFDDGB-KRWDZBQOSA-N
XLogP2.71
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 118307941
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 118440818
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-chloropyrazole-3-carboxamide
CID 123843561
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 53241553
N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyrazine-2-carboxamide
CID 74222189
N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 74222187
CID 90056284
CID 90056284
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-ethyl-1,3-oxazole-4-carboxamide
CID 66666245
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 67236293
[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
CID 121468464
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide (CID 53230335) is N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide is CC[C@@]1(c2cc(NC(=O)c3coc(C)n3)ccc2F)CCOC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is INEJNBZQGFDDGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-3-17(6-7-24-16(19)22-17)12-8-11(4-5-13(12)18)21-15(23)14-9-25-10(2)20-14/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,22)(H,21,23)/t17-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53230335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).