3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide

C23H22FN5O4 — CID 119081297

IUPAC3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide
SMILESCOc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)NC1CCC2NC(=O)NC2C1
InChIInChI=1S/C23H22FN5O4/c1-32-19-10-12(24)6-9-18(19)33-22-20(26-14-4-2-3-5-15(14)27-22)21(30)25-13-7-8-16-17(11-13)29-23(31)28-16/h2-6,9-10,13,16-17H,7-8,11H2,1H3,(H,25,30)(H2,28,29,31)
InChIKeyXHOFQRDURPXLKN-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.90
Rot. Bonds5

About 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide

3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide (PubChem CID 119081297) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide
PubChem CID119081297
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide
SMILESCOc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)NC1CCC2NC(=O)NC2C1
InChIInChI=1S/C23H22FN5O4/c1-32-19-10-12(24)6-9-18(19)33-22-20(26-14-4-2-3-5-15(14)27-22)21(30)25-13-7-8-16-17(11-13)29-23(31)28-16/h2-6,9-10,13,16-17H,7-8,11H2,1H3,(H,25,30)(H2,28,29,31)
InChIKeyXHOFQRDURPXLKN-UHFFFAOYSA-N
XLogP2.90
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide?
The IUPAC name of 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide (CID 119081297) is 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide is COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)NC1CCC2NC(=O)NC2C1.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide?
The InChIKey is XHOFQRDURPXLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-32-19-10-12(24)6-9-18(19)33-22-20(26-14-4-2-3-5-15(14)27-22)21(30)25-13-7-8-16-17(11-13)29-23(31)28-16/h2-6,9-10,13,16-17H,7-8,11H2,1H3,(H,25,30)(H2,28,29,31).
What are the key properties of 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide?
3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenoxy)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)quinoxaline-2-carboxamide is sourced from PubChem (CID 119081297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).