N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide

C16H15BrF2N4O2 — CID 71140940

IUPACN-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide
SMILESNC1=N[C@](F)(C2CC(NC(=O)c3ccc(Br)cn3)=CC=C2F)COC1
InChIInChI=1S/C16H15BrF2N4O2/c17-9-1-4-13(21-6-9)15(24)22-10-2-3-12(18)11(5-10)16(19)8-25-7-14(20)23-16/h1-4,6,11H,5,7-8H2,(H2,20,23)(H,22,24)/t11?,16-/m0/s1
InChIKeyPIGHKLDLNCZFHO-NBFOKTCDSA-N
MW413.22 g/mol
LogP2.38
Rot. Bonds3

About N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide

N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide (PubChem CID 71140940) has the molecular formula C16H15BrF2N4O2 and a molecular weight of 413.22 g/mol. Its IUPAC name is N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide
PubChem CID71140940
Molecular FormulaC16H15BrF2N4O2
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC NameN-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide
SMILESNC1=N[C@](F)(C2CC(NC(=O)c3ccc(Br)cn3)=CC=C2F)COC1
InChIInChI=1S/C16H15BrF2N4O2/c17-9-1-4-13(21-6-9)15(24)22-10-2-3-12(18)11(5-10)16(19)8-25-7-14(20)23-16/h1-4,6,11H,5,7-8H2,(H2,20,23)(H,22,24)/t11?,16-/m0/s1
InChIKeyPIGHKLDLNCZFHO-NBFOKTCDSA-N
XLogP2.38
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide?
The IUPAC name of N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide (CID 71140940) is N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide?
The canonical SMILES for N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide is NC1=N[C@](F)(C2CC(NC(=O)c3ccc(Br)cn3)=CC=C2F)COC1.
What is the InChIKey of N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide?
The InChIKey is PIGHKLDLNCZFHO-NBFOKTCDSA-N. The full InChI is InChI=1S/C16H15BrF2N4O2/c17-9-1-4-13(21-6-9)15(24)22-10-2-3-12(18)11(5-10)16(19)8-25-7-14(20)23-16/h1-4,6,11H,5,7-8H2,(H2,20,23)(H,22,24)/t11?,16-/m0/s1.
What are the key properties of N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide?
N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide has a molecular weight of 413.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromopyridine-2-carboxamide is sourced from PubChem (CID 71140940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).