[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

C19H16ClFN6O4 — CID 163740203

IUPAC[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(Cl)cnc1F
InChIInChI=1S/C19H16ClFN6O4/c1-9(11-5-10(20)7-22-18(11)21)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)/t9-/m1/s1
InChIKeyWOCUCZNQILEWTI-SECBINFHSA-N
MW446.83 g/mol
LogP2.24
Rot. Bonds5

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

[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (PubChem CID 163740203) has the molecular formula C19H16ClFN6O4 and a molecular weight of 446.83 g/mol. Its IUPAC name is [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
PubChem CID163740203
Molecular FormulaC19H16ClFN6O4
Molecular Weight446.83 g/mol
Exact Mass446.09
IUPAC Name[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(Cl)cnc1F
InChIInChI=1S/C19H16ClFN6O4/c1-9(11-5-10(20)7-22-18(11)21)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)/t9-/m1/s1
InChIKeyWOCUCZNQILEWTI-SECBINFHSA-N
XLogP2.24
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate with MolForge

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Related Compounds

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(7-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate
CID 162494143
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate
CID 162494144
[(1R)-1-(2-chloro-5-fluoro-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 162494145
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
CID 162494176
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163579770
[(1S)-2-fluoro-1-phenylethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163681509
1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163707489
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]carbamate
CID 166129720
[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
CID 166880352
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 161420879
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163579771
1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163740204

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (CID 163740203) is [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(Cl)cnc1F.
What is the InChIKey of [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The InChIKey is WOCUCZNQILEWTI-SECBINFHSA-N. The full InChI is InChI=1S/C19H16ClFN6O4/c1-9(11-5-10(20)7-22-18(11)21)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)/t9-/m1/s1.
What are the key properties of [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate has a molecular weight of 446.83 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is sourced from PubChem (CID 163740203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).