[(1R)-1-(2-chloro-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

C19H18ClN7O4 — CID 162494180

IUPAC[(1R)-1-(2-chloro-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)c3cccnc3Cl)ccc2NC1=O
InChIInChI=1S/C19H18ClN7O4/c1-9(11-5-4-8-21-15(11)20)31-19(29)24-16-14(25-26-27(16)3)12-6-7-13-18(23-12)30-10(2)17(28)22-13/h4-10H,1-3H3,(H,22,28)(H,24,29)/t9-,10?/m1/s1
InChIKeyYKDXOEXYILTXOB-YHMJZVADSA-N
MW443.85 g/mol
LogP2.95
Rot. Bonds4

About [(1R)-1-(2-chloro-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-chloro-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 162494180) has the molecular formula C19H18ClN7O4 and a molecular weight of 443.85 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-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-chloro-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 CID162494180
Molecular FormulaC19H18ClN7O4
Molecular Weight443.85 g/mol
Exact Mass443.11
IUPAC Name[(1R)-1-(2-chloro-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)c3cccnc3Cl)ccc2NC1=O
InChIInChI=1S/C19H18ClN7O4/c1-9(11-5-4-8-21-15(11)20)31-19(29)24-16-14(25-26-27(16)3)12-6-7-13-18(23-12)30-10(2)17(28)22-13/h4-10H,1-3H3,(H,22,28)(H,24,29)/t9-,10?/m1/s1
InChIKeyYKDXOEXYILTXOB-YHMJZVADSA-N
XLogP2.95
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2-chloro-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-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-chloro-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 162494180) is [(1R)-1-(2-chloro-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-chloro-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-chloro-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)c3cccnc3Cl)ccc2NC1=O.
What is the InChIKey of [(1R)-1-(2-chloro-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 YKDXOEXYILTXOB-YHMJZVADSA-N. The full InChI is InChI=1S/C19H18ClN7O4/c1-9(11-5-4-8-21-15(11)20)31-19(29)24-16-14(25-26-27(16)3)12-6-7-13-18(23-12)30-10(2)17(28)22-13/h4-10H,1-3H3,(H,22,28)(H,24,29)/t9-,10?/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-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-chloro-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 443.85 g/mol, XLogP of 2.95, 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-[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 162494180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).