[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C24H24FN5O3 — CID 26002373

IUPAC[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1nc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H24FN5O3/c1-16-26-22(27-30(16)18-11-9-17(25)10-12-18)24(32)29-15-21(23(31)28-13-5-2-6-14-28)33-20-8-4-3-7-19(20)29/h3-4,7-12,21H,2,5-6,13-15H2,1H3/t21-/m0/s1
InChIKeyYDDXLQHOEMVVTH-NRFANRHFSA-N
MW449.49 g/mol
LogP3.14
Rot. Bonds3

About [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 26002373) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID26002373
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1nc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H24FN5O3/c1-16-26-22(27-30(16)18-11-9-17(25)10-12-18)24(32)29-15-21(23(31)28-13-5-2-6-14-28)33-20-8-4-3-7-19(20)29/h3-4,7-12,21H,2,5-6,13-15H2,1H3/t21-/m0/s1
InChIKeyYDDXLQHOEMVVTH-NRFANRHFSA-N
XLogP3.14
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 26002373) is [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is Cc1nc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)nn1-c1ccc(F)cc1.
What is the InChIKey of [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is YDDXLQHOEMVVTH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-16-26-22(27-30(16)18-11-9-17(25)10-12-18)24(32)29-15-21(23(31)28-13-5-2-6-14-28)33-20-8-4-3-7-19(20)29/h3-4,7-12,21H,2,5-6,13-15H2,1H3/t21-/m0/s1.
What are the key properties of [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 449.49 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 26002373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).