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

C17H14F2N4O — CID 71009163

IUPAC5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(-c3cncc(C#N)c3)ccc2F)N=C(N)OC[C@@H]1F
InChIInChI=1S/C17H14F2N4O/c1-17(15(19)9-24-16(21)23-17)13-5-11(2-3-14(13)18)12-4-10(6-20)7-22-8-12/h2-5,7-8,15H,9H2,1H3,(H2,21,23)/t15-,17+/m0/s1
InChIKeyMVVSBLWOKQNANZ-DOTOQJQBSA-N
MW328.32 g/mol
LogP2.66
Rot. Bonds2

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

5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile (PubChem CID 71009163) has the molecular formula C17H14F2N4O and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
PubChem CID71009163
Molecular FormulaC17H14F2N4O
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(-c3cncc(C#N)c3)ccc2F)N=C(N)OC[C@@H]1F
InChIInChI=1S/C17H14F2N4O/c1-17(15(19)9-24-16(21)23-17)13-5-11(2-3-14(13)18)12-4-10(6-20)7-22-8-12/h2-5,7-8,15H,9H2,1H3,(H2,21,23)/t15-,17+/m0/s1
InChIKeyMVVSBLWOKQNANZ-DOTOQJQBSA-N
XLogP2.66
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile (CID 71009163) is 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile is C[C@]1(c2cc(-c3cncc(C#N)c3)ccc2F)N=C(N)OC[C@@H]1F.
What is the InChIKey of 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The InChIKey is MVVSBLWOKQNANZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H14F2N4O/c1-17(15(19)9-24-16(21)23-17)13-5-11(2-3-14(13)18)12-4-10(6-20)7-22-8-12/h2-5,7-8,15H,9H2,1H3,(H2,21,23)/t15-,17+/m0/s1.
What are the key properties of 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile has a molecular weight of 328.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 71009163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).