4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one

C22H21FN8O3 — CID 150278464

IUPAC4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ncn(-c3ccc(F)cn3)c2=O)c1
InChIInChI=1S/C22H21FN8O3/c1-15-3-5-18(31-25-7-8-26-31)17(11-15)21(32)28-9-2-10-34-20(28)13-30-22(33)29(14-27-30)19-6-4-16(23)12-24-19/h3-8,11-12,14,20H,2,9-10,13H2,1H3/t20-/m0/s1
InChIKeyGFBOHJMHIJWVSG-FQEVSTJZSA-N
MW464.46 g/mol
LogP1.35
Rot. Bonds5

About 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one

4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 150278464) has the molecular formula C22H21FN8O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID150278464
Molecular FormulaC22H21FN8O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ncn(-c3ccc(F)cn3)c2=O)c1
InChIInChI=1S/C22H21FN8O3/c1-15-3-5-18(31-25-7-8-26-31)17(11-15)21(32)28-9-2-10-34-20(28)13-30-22(33)29(14-27-30)19-6-4-16(23)12-24-19/h3-8,11-12,14,20H,2,9-10,13H2,1H3/t20-/m0/s1
InChIKeyGFBOHJMHIJWVSG-FQEVSTJZSA-N
XLogP1.35
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one (CID 150278464) is 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one is Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ncn(-c3ccc(F)cn3)c2=O)c1.
What is the InChIKey of 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is GFBOHJMHIJWVSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN8O3/c1-15-3-5-18(31-25-7-8-26-31)17(11-15)21(32)28-9-2-10-34-20(28)13-30-22(33)29(14-27-30)19-6-4-16(23)12-24-19/h3-8,11-12,14,20H,2,9-10,13H2,1H3/t20-/m0/s1.
What are the key properties of 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one?
4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 464.46 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 150278464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).