1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C33H34F4N4O6 — CID 10723001

IUPAC1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H34F4N4O6/c1-45-28-18-29(47-24-10-13-38(14-11-24)19-21-6-4-12-40(44)30(21)33(35,36)37)26(34)17-25(28)31(42)39-15-8-23(9-16-39)41-27-7-3-2-5-22(27)20-46-32(41)43/h2-7,12,17-18,23-24H,8-11,13-16,19-20H2,1H3
InChIKeyKWGPENVMHIQXMC-UHFFFAOYSA-N
MW658.65 g/mol
LogP5.29
Rot. Bonds7

About 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10723001) has the molecular formula C33H34F4N4O6 and a molecular weight of 658.65 g/mol. Its IUPAC name is 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10723001
Molecular FormulaC33H34F4N4O6
Molecular Weight658.65 g/mol
Exact Mass658.24
IUPAC Name1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H34F4N4O6/c1-45-28-18-29(47-24-10-13-38(14-11-24)19-21-6-4-12-40(44)30(21)33(35,36)37)26(34)17-25(28)31(42)39-15-8-23(9-16-39)41-27-7-3-2-5-22(27)20-46-32(41)43/h2-7,12,17-18,23-24H,8-11,13-16,19-20H2,1H3
InChIKeyKWGPENVMHIQXMC-UHFFFAOYSA-N
XLogP5.29
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10723001) is 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KWGPENVMHIQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N4O6/c1-45-28-18-29(47-24-10-13-38(14-11-24)19-21-6-4-12-40(44)30(21)33(35,36)37)26(34)17-25(28)31(42)39-15-8-23(9-16-39)41-27-7-3-2-5-22(27)20-46-32(41)43/h2-7,12,17-18,23-24H,8-11,13-16,19-20H2,1H3.
What are the key properties of 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 658.65 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-fluoro-2-methoxy-4-[1-[[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10723001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).