[(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

C18H15ClFN7O4 — CID 166880352

IUPAC[(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
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(Cl)cnc1F
InChIInChI=1S/C18H15ClFN7O4/c1-8(10-5-9(19)6-21-15(10)20)31-18(29)24-16-14(25-26-27(16)2)11-3-4-12-17(23-11)30-7-13(28)22-12/h3-6,8H,7H2,1-2H3,(H,22,28)(H,24,29)/t8-/m1/s1
InChIKeyLKGMKDZDAVKDQT-MRVPVSSYSA-N
MW447.81 g/mol
LogP2.71
Rot. Bonds4

About [(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

[(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 (PubChem CID 166880352) has the molecular formula C18H15ClFN7O4 and a molecular weight of 447.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166880352
Molecular FormulaC18H15ClFN7O4
Molecular Weight447.81 g/mol
Exact Mass447.09
IUPAC Name[(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
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(Cl)cnc1F
InChIInChI=1S/C18H15ClFN7O4/c1-8(10-5-9(19)6-21-15(10)20)31-18(29)24-16-14(25-26-27(16)2)11-3-4-12-17(23-11)30-7-13(28)22-12/h3-6,8H,7H2,1-2H3,(H,22,28)(H,24,29)/t8-/m1/s1
InChIKeyLKGMKDZDAVKDQT-MRVPVSSYSA-N
XLogP2.71
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 52.71
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-(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(Cl)cnc1F.
What is the InChIKey of [(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?
The InChIKey is LKGMKDZDAVKDQT-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H15ClFN7O4/c1-8(10-5-9(19)6-21-15(10)20)31-18(29)24-16-14(25-26-27(16)2)11-3-4-12-17(23-11)30-7-13(28)22-12/h3-6,8H,7H2,1-2H3,(H,22,28)(H,24,29)/t8-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 447.81 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 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] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is sourced from PubChem (CID 166880352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).