2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C21H17ClFN5O — CID 118453932

IUPAC2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H17ClFN5O/c22-20-19(13-3-6-15(23)7-4-13)27-17-12-14(5-8-16(17)28-20)21(29)26-9-1-2-18-24-10-11-25-18/h3-8,10-12H,1-2,9H2,(H,24,25)(H,26,29)
InChIKeyPADWSAYNMILRAF-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.18
Rot. Bonds6

About 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118453932) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118453932
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H17ClFN5O/c22-20-19(13-3-6-15(23)7-4-13)27-17-12-14(5-8-16(17)28-20)21(29)26-9-1-2-18-24-10-11-25-18/h3-8,10-12H,1-2,9H2,(H,24,25)(H,26,29)
InChIKeyPADWSAYNMILRAF-UHFFFAOYSA-N
XLogP4.18
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118453932) is 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is PADWSAYNMILRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c22-20-19(13-3-6-15(23)7-4-13)27-17-12-14(5-8-16(17)28-20)21(29)26-9-1-2-18-24-10-11-25-18/h3-8,10-12H,1-2,9H2,(H,24,25)(H,26,29).
What are the key properties of 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118453932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).