[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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Related Compounds

1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea
CID 163372167
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(cyclopropylmethyl)urea;molecular hydrogen
CID 163372176
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea
CID 156743585
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831399
N-(2,3-dimethylquinoxalin-6-yl)-2-(4-fluorophenyl)acetamide
CID 110723812
1-tert-butyl-3-(2,3-diphenylquinoxalin-6-yl)urea
CID 71295974
N-cyclopropyl-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
CID 22588027
6-fluoro-2,3-diphenylquinoxaline
CID 3700648
1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea
CID 169286552
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 746929
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23887917
1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea
CID 170297200

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).