[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate

C20H20ClN7O4 — CID 162494177

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OC(C)(C)C(=O)N3)nnn1C)c1cccnc1Cl
InChIInChI=1S/C20H20ClN7O4/c1-10(11-6-5-9-22-15(11)21)31-19(30)25-16-14(26-27-28(16)4)12-7-8-13-17(23-12)32-20(2,3)18(29)24-13/h5-10H,1-4H3,(H,24,29)(H,25,30)/t10-/m1/s1
InChIKeyXCXNNNJBQZDZOH-SNVBAGLBSA-N
MW457.88 g/mol
LogP3.34
Rot. Bonds4

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate (PubChem CID 162494177) has the molecular formula C20H20ClN7O4 and a molecular weight of 457.88 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate
PubChem CID162494177
Molecular FormulaC20H20ClN7O4
Molecular Weight457.88 g/mol
Exact Mass457.13
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OC(C)(C)C(=O)N3)nnn1C)c1cccnc1Cl
InChIInChI=1S/C20H20ClN7O4/c1-10(11-6-5-9-22-15(11)21)31-19(30)25-16-14(26-27-28(16)4)12-7-8-13-17(23-12)32-20(2,3)18(29)24-13/h5-10H,1-4H3,(H,24,29)(H,25,30)/t10-/m1/s1
InChIKeyXCXNNNJBQZDZOH-SNVBAGLBSA-N
XLogP3.34
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 53.34
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-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate (CID 162494177) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OC(C)(C)C(=O)N3)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is XCXNNNJBQZDZOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H20ClN7O4/c1-10(11-6-5-9-22-15(11)21)31-19(30)25-16-14(26-27-28(16)4)12-7-8-13-17(23-12)32-20(2,3)18(29)24-13/h5-10H,1-4H3,(H,24,29)(H,25,30)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 457.88 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162494177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).