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

C17H15Cl2FN4O2 — CID 50904994

IUPACN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COCC(N)=N1
InChIInChI=1S/C17H15Cl2FN4O2/c1-17(8-26-7-14(21)24-17)11-5-10(2-3-13(11)20)23-16(25)15-12(19)4-9(18)6-22-15/h2-6H,7-8H2,1H3,(H2,21,24)(H,23,25)/t17-/m0/s1
InChIKeyOKFGZBROUWWARI-KRWDZBQOSA-N
MW397.24 g/mol
LogP3.38
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide (PubChem CID 50904994) has the molecular formula C17H15Cl2FN4O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
PubChem CID50904994
Molecular FormulaC17H15Cl2FN4O2
Molecular Weight397.24 g/mol
Exact Mass396.06
IUPAC NameN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COCC(N)=N1
InChIInChI=1S/C17H15Cl2FN4O2/c1-17(8-26-7-14(21)24-17)11-5-10(2-3-13(11)20)23-16(25)15-12(19)4-9(18)6-22-15/h2-6H,7-8H2,1H3,(H2,21,24)(H,23,25)/t17-/m0/s1
InChIKeyOKFGZBROUWWARI-KRWDZBQOSA-N
XLogP3.38
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide (CID 50904994) is N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COCC(N)=N1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The InChIKey is OKFGZBROUWWARI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O2/c1-17(8-26-7-14(21)24-17)11-5-10(2-3-13(11)20)23-16(25)15-12(19)4-9(18)6-22-15/h2-6H,7-8H2,1H3,(H2,21,24)(H,23,25)/t17-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide has a molecular weight of 397.24 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide is sourced from PubChem (CID 50904994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).