[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate

C18H16ClN7O4 — CID 162494151

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2cnc3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl
InChIInChI=1S/C18H16ClN7O4/c1-9(11-4-3-5-20-15(11)19)30-18(28)23-17-14(24-25-26(17)2)10-6-12-16(21-7-10)22-13(27)8-29-12/h3-7,9H,8H2,1-2H3,(H,23,28)(H,21,22,27)/t9-/m1/s1
InChIKeyVJBYPYVXYCTNQO-SECBINFHSA-N
MW429.82 g/mol
LogP2.57
Rot. Bonds4

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate (PubChem CID 162494151) has the molecular formula C18H16ClN7O4 and a molecular weight of 429.82 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate
PubChem CID162494151
Molecular FormulaC18H16ClN7O4
Molecular Weight429.82 g/mol
Exact Mass429.10
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2cnc3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl
InChIInChI=1S/C18H16ClN7O4/c1-9(11-4-3-5-20-15(11)19)30-18(28)23-17-14(24-25-26(17)2)10-6-12-16(21-7-10)22-13(27)8-29-12/h3-7,9H,8H2,1-2H3,(H,23,28)(H,21,22,27)/t9-/m1/s1
InChIKeyVJBYPYVXYCTNQO-SECBINFHSA-N
XLogP2.57
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 52.57
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-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate (CID 162494151) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2cnc3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate?
The InChIKey is VJBYPYVXYCTNQO-SECBINFHSA-N. The full InChI is InChI=1S/C18H16ClN7O4/c1-9(11-4-3-5-20-15(11)19)30-18(28)23-17-14(24-25-26(17)2)10-6-12-16(21-7-10)22-13(27)8-29-12/h3-7,9H,8H2,1-2H3,(H,23,28)(H,21,22,27)/t9-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate has a molecular weight of 429.82 g/mol, XLogP of 2.57, 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-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]carbamate is sourced from PubChem (CID 162494151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).