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

C15H16F3N3O2 — CID 53241783

IUPACN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)C3CC3(F)F)ccc2F)CCOC(N)=N1
InChIInChI=1S/C15H16F3N3O2/c1-14(4-5-23-13(19)21-14)9-6-8(2-3-11(9)16)20-12(22)10-7-15(10,17)18/h2-3,6,10H,4-5,7H2,1H3,(H2,19,21)(H,20,22)/t10?,14-/m0/s1
InChIKeyTWFPGISXGLRQIU-SBNLOKMTSA-N
MW327.31 g/mol
LogP2.37
Rot. Bonds3

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

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 53241783) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID53241783
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)C3CC3(F)F)ccc2F)CCOC(N)=N1
InChIInChI=1S/C15H16F3N3O2/c1-14(4-5-23-13(19)21-14)9-6-8(2-3-11(9)16)20-12(22)10-7-15(10,17)18/h2-3,6,10H,4-5,7H2,1H3,(H2,19,21)(H,20,22)/t10?,14-/m0/s1
InChIKeyTWFPGISXGLRQIU-SBNLOKMTSA-N
XLogP2.37
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide (CID 53241783) is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide is C[C@@]1(c2cc(NC(=O)C3CC3(F)F)ccc2F)CCOC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is TWFPGISXGLRQIU-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-14(4-5-23-13(19)21-14)9-6-8(2-3-11(9)16)20-12(22)10-7-15(10,17)18/h2-3,6,10H,4-5,7H2,1H3,(H2,19,21)(H,20,22)/t10?,14-/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]-2,2-difluorocyclopropane-1-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 53241783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).