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

C17H17BrF2N4O2 — CID 71140924

IUPACN-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromo-3-methylpyridine-2-carboxamide
SMILESCc1cc(Br)cnc1C(=O)NC1=CC=C(F)C([C@]2(F)COCC(N)=N2)C1
InChIInChI=1S/C17H17BrF2N4O2/c1-9-4-10(18)6-22-15(9)16(25)23-11-2-3-13(19)12(5-11)17(20)8-26-7-14(21)24-17/h2-4,6,12H,5,7-8H2,1H3,(H2,21,24)(H,23,25)/t12?,17-/m0/s1
InChIKeyRDXUJYNHYJBELO-TYJDENFWSA-N
MW427.25 g/mol
LogP2.69
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-bromo-3-methylpyridine-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-bromo-3-methylpyridine-2-carboxamide (PubChem CID 71140924) has the molecular formula C17H17BrF2N4O2 and a molecular weight of 427.25 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-bromo-3-methylpyridine-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-bromo-3-methylpyridine-2-carboxamide
PubChem CID71140924
Molecular FormulaC17H17BrF2N4O2
Molecular Weight427.25 g/mol
Exact Mass426.05
IUPAC NameN-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromo-3-methylpyridine-2-carboxamide
SMILESCc1cc(Br)cnc1C(=O)NC1=CC=C(F)C([C@]2(F)COCC(N)=N2)C1
InChIInChI=1S/C17H17BrF2N4O2/c1-9-4-10(18)6-22-15(9)16(25)23-11-2-3-13(19)12(5-11)17(20)8-26-7-14(21)24-17/h2-4,6,12H,5,7-8H2,1H3,(H2,21,24)(H,23,25)/t12?,17-/m0/s1
InChIKeyRDXUJYNHYJBELO-TYJDENFWSA-N
XLogP2.69
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-bromo-3-methylpyridine-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-bromo-3-methylpyridine-2-carboxamide (CID 71140924) is N-[5-[(3S)-5-amino-3-fluoro-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-bromo-3-methylpyridine-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-bromo-3-methylpyridine-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-bromo-3-methylpyridine-2-carboxamide is Cc1cc(Br)cnc1C(=O)NC1=CC=C(F)C([C@]2(F)COCC(N)=N2)C1.
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-bromo-3-methylpyridine-2-carboxamide?
The InChIKey is RDXUJYNHYJBELO-TYJDENFWSA-N. The full InChI is InChI=1S/C17H17BrF2N4O2/c1-9-4-10(18)6-22-15(9)16(25)23-11-2-3-13(19)12(5-11)17(20)8-26-7-14(21)24-17/h2-4,6,12H,5,7-8H2,1H3,(H2,21,24)(H,23,25)/t12?,17-/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-bromo-3-methylpyridine-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-bromo-3-methylpyridine-2-carboxamide has a molecular weight of 427.25 g/mol, XLogP of 2.69, 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-bromo-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 71140924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).