[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid

C21H13F2N3O2 — CID 118453878

IUPAC[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H13F2N3O2/c22-14-5-1-12(2-6-14)19-20(13-3-7-15(23)8-4-13)26-18-11-16(24-21(27)28)9-10-17(18)25-19/h1-11,24H,(H,27,28)
InChIKeyCBNDPMPZZAQKJY-UHFFFAOYSA-N
MW377.35 g/mol
LogP5.33
Rot. Bonds3

About [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid

[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid (PubChem CID 118453878) has the molecular formula C21H13F2N3O2 and a molecular weight of 377.35 g/mol. Its IUPAC name is [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
PubChem CID118453878
Molecular FormulaC21H13F2N3O2
Molecular Weight377.35 g/mol
Exact Mass377.10
IUPAC Name[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H13F2N3O2/c22-14-5-1-12(2-6-14)19-20(13-3-7-15(23)8-4-13)26-18-11-16(24-21(27)28)9-10-17(18)25-19/h1-11,24H,(H,27,28)
InChIKeyCBNDPMPZZAQKJY-UHFFFAOYSA-N
XLogP5.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.35
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid?
The IUPAC name of [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid (CID 118453878) is [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid.
What is the SMILES notation for [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid?
The canonical SMILES for [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid is O=C(O)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid?
The InChIKey is CBNDPMPZZAQKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O2/c22-14-5-1-12(2-6-14)19-20(13-3-7-15(23)8-4-13)26-18-11-16(24-21(27)28)9-10-17(18)25-19/h1-11,24H,(H,27,28).
What are the key properties of [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid?
[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid has a molecular weight of 377.35 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid is sourced from PubChem (CID 118453878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).