N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide

C19H12BrFN6O2 — CID 70642595

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C19H12BrFN6O2/c20-13-9-12(4-5-14(13)21)24-17(22)16-18(27-29-26-16)25-19(28)11-3-6-15-10(8-11)2-1-7-23-15/h1-9H,(H2,22,24)(H,25,27,28)
InChIKeyWTZLVCKEBJZSRO-UHFFFAOYSA-N
MW455.25 g/mol
LogP3.81
Rot. Bonds4

About N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide (PubChem CID 70642595) has the molecular formula C19H12BrFN6O2 and a molecular weight of 455.25 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide
PubChem CID70642595
Molecular FormulaC19H12BrFN6O2
Molecular Weight455.25 g/mol
Exact Mass454.02
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C19H12BrFN6O2/c20-13-9-12(4-5-14(13)21)24-17(22)16-18(27-29-26-16)25-19(28)11-3-6-15-10(8-11)2-1-7-23-15/h1-9H,(H2,22,24)(H,25,27,28)
InChIKeyWTZLVCKEBJZSRO-UHFFFAOYSA-N
XLogP3.81
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide (CID 70642595) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc2ncccc2c1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide?
The InChIKey is WTZLVCKEBJZSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN6O2/c20-13-9-12(4-5-14(13)21)24-17(22)16-18(27-29-26-16)25-19(28)11-3-6-15-10(8-11)2-1-7-23-15/h1-9H,(H2,22,24)(H,25,27,28).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide has a molecular weight of 455.25 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide is sourced from PubChem (CID 70642595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).