4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one

C18H17F4N3O2 — CID 154310182

IUPAC4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one
SMILESO=C1N(Cc2cc[n+]([O-])cc2)c2ccccc2C(CCF)N1CC(F)(F)F
InChIInChI=1S/C18H17F4N3O2/c19-8-5-16-14-3-1-2-4-15(14)24(11-13-6-9-23(27)10-7-13)17(26)25(16)12-18(20,21)22/h1-4,6-7,9-10,16H,5,8,11-12H2
InChIKeyJHHFKBDNTOKXOB-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.73
Rot. Bonds5

About 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one

4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one (PubChem CID 154310182) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one.

Molecular Properties

Compound Name4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one
PubChem CID154310182
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one
SMILESO=C1N(Cc2cc[n+]([O-])cc2)c2ccccc2C(CCF)N1CC(F)(F)F
InChIInChI=1S/C18H17F4N3O2/c19-8-5-16-14-3-1-2-4-15(14)24(11-13-6-9-23(27)10-7-13)17(26)25(16)12-18(20,21)22/h1-4,6-7,9-10,16H,5,8,11-12H2
InChIKeyJHHFKBDNTOKXOB-UHFFFAOYSA-N
XLogP3.73
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one?
The IUPAC name of 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one (CID 154310182) is 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one.
What is the SMILES notation for 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one?
The canonical SMILES for 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one is O=C1N(Cc2cc[n+]([O-])cc2)c2ccccc2C(CCF)N1CC(F)(F)F.
What is the InChIKey of 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one?
The InChIKey is JHHFKBDNTOKXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c19-8-5-16-14-3-1-2-4-15(14)24(11-13-6-9-23(27)10-7-13)17(26)25(16)12-18(20,21)22/h1-4,6-7,9-10,16H,5,8,11-12H2.
What are the key properties of 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one?
4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one has a molecular weight of 383.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)-4H-quinazolin-2-one is sourced from PubChem (CID 154310182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).