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

C16H16F2N4O2 — CID 66558857

IUPACN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide
SMILESC[C@]1(c2cc(NC(=O)C3(C#N)CC3)ccc2F)N=C(N)OC[C@@H]1F
InChIInChI=1S/C16H16F2N4O2/c1-15(12(18)7-24-14(20)22-15)10-6-9(2-3-11(10)17)21-13(23)16(8-19)4-5-16/h2-3,6,12H,4-5,7H2,1H3,(H2,20,22)(H,21,23)/t12-,15+/m0/s1
InChIKeyYZJJJWWJXVAYMP-SWLSCSKDSA-N
MW334.33 g/mol
LogP1.97
Rot. Bonds3

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

N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 66558857) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide
PubChem CID66558857
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC NameN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide
SMILESC[C@]1(c2cc(NC(=O)C3(C#N)CC3)ccc2F)N=C(N)OC[C@@H]1F
InChIInChI=1S/C16H16F2N4O2/c1-15(12(18)7-24-14(20)22-15)10-6-9(2-3-11(10)17)21-13(23)16(8-19)4-5-16/h2-3,6,12H,4-5,7H2,1H3,(H2,20,22)(H,21,23)/t12-,15+/m0/s1
InChIKeyYZJJJWWJXVAYMP-SWLSCSKDSA-N
XLogP1.97
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide (CID 66558857) is N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide is C[C@]1(c2cc(NC(=O)C3(C#N)CC3)ccc2F)N=C(N)OC[C@@H]1F.
What is the InChIKey of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is YZJJJWWJXVAYMP-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c1-15(12(18)7-24-14(20)22-15)10-6-9(2-3-11(10)17)21-13(23)16(8-19)4-5-16/h2-3,6,12H,4-5,7H2,1H3,(H2,20,22)(H,21,23)/t12-,15+/m0/s1.
What are the key properties of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide?
N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 334.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 66558857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).