[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate

C19H17F2N7O4 — CID 162494149

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
SMILESCC1Oc2nc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)ccc2NC1=O
InChIInChI=1S/C19H17F2N7O4/c1-8(11-6-10(20)7-22-15(11)21)32-19(30)25-16-14(26-27-28(16)3)12-4-5-13-18(24-12)31-9(2)17(29)23-13/h4-9H,1-3H3,(H,23,29)(H,25,30)/t8-,9?/m1/s1
InChIKeyKWJDHWFUEFRUGZ-VEDVMXKPSA-N
MW445.39 g/mol
LogP2.58
Rot. Bonds4

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate (PubChem CID 162494149) has the molecular formula C19H17F2N7O4 and a molecular weight of 445.39 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
PubChem CID162494149
Molecular FormulaC19H17F2N7O4
Molecular Weight445.39 g/mol
Exact Mass445.13
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
SMILESCC1Oc2nc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)ccc2NC1=O
InChIInChI=1S/C19H17F2N7O4/c1-8(11-6-10(20)7-22-15(11)21)32-19(30)25-16-14(26-27-28(16)3)12-4-5-13-18(24-12)31-9(2)17(29)23-13/h4-9H,1-3H3,(H,23,29)(H,25,30)/t8-,9?/m1/s1
InChIKeyKWJDHWFUEFRUGZ-VEDVMXKPSA-N
XLogP2.58
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate (CID 162494149) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is CC1Oc2nc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)ccc2NC1=O.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?
The InChIKey is KWJDHWFUEFRUGZ-VEDVMXKPSA-N. The full InChI is InChI=1S/C19H17F2N7O4/c1-8(11-6-10(20)7-22-15(11)21)32-19(30)25-16-14(26-27-28(16)3)12-4-5-13-18(24-12)31-9(2)17(29)23-13/h4-9H,1-3H3,(H,23,29)(H,25,30)/t8-,9?/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate has a molecular weight of 445.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is sourced from PubChem (CID 162494149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).