[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate

C19H16ClFN6O4 — CID 162494166

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl
InChIInChI=1S/C19H16ClFN6O4/c1-9(11-4-3-5-22-17(11)20)31-19(29)24-18-15(25-26-27(18)2)10-6-12(21)16-13(7-10)30-8-14(28)23-16/h3-7,9H,8H2,1-2H3,(H,23,28)(H,24,29)/t9-/m1/s1
InChIKeyILAOBPFHNVLNKC-SECBINFHSA-N
MW446.83 g/mol
LogP3.31
Rot. Bonds4

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate (PubChem CID 162494166) has the molecular formula C19H16ClFN6O4 and a molecular weight of 446.83 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate
PubChem CID162494166
Molecular FormulaC19H16ClFN6O4
Molecular Weight446.83 g/mol
Exact Mass446.09
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl
InChIInChI=1S/C19H16ClFN6O4/c1-9(11-4-3-5-22-17(11)20)31-19(29)24-18-15(25-26-27(18)2)10-6-12(21)16-13(7-10)30-8-14(28)23-16/h3-7,9H,8H2,1-2H3,(H,23,28)(H,24,29)/t9-/m1/s1
InChIKeyILAOBPFHNVLNKC-SECBINFHSA-N
XLogP3.31
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate (CID 162494166) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2cc(F)c3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is ILAOBPFHNVLNKC-SECBINFHSA-N. The full InChI is InChI=1S/C19H16ClFN6O4/c1-9(11-4-3-5-22-17(11)20)31-19(29)24-18-15(25-26-27(18)2)10-6-12(21)16-13(7-10)30-8-14(28)23-16/h3-7,9H,8H2,1-2H3,(H,23,28)(H,24,29)/t9-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 446.83 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162494166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).