2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid

C25H27FN4O4 — CID 121335703

IUPAC2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)ccc1F
InChIInChI=1S/C25H27FN4O4/c26-21-6-3-17(13-20(21)25(31)32)29-16-1-4-19(5-2-16)34-23-15-18(30-9-11-33-12-10-30)14-22-24(23)28-8-7-27-22/h3,6-8,13-16,19,29H,1-2,4-5,9-12H2,(H,31,32)
InChIKeyMZBTUUAQQKBELL-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.11
Rot. Bonds6

About 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid

2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid (PubChem CID 121335703) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid
PubChem CID121335703
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)ccc1F
InChIInChI=1S/C25H27FN4O4/c26-21-6-3-17(13-20(21)25(31)32)29-16-1-4-19(5-2-16)34-23-15-18(30-9-11-33-12-10-30)14-22-24(23)28-8-7-27-22/h3,6-8,13-16,19,29H,1-2,4-5,9-12H2,(H,31,32)
InChIKeyMZBTUUAQQKBELL-UHFFFAOYSA-N
XLogP4.11
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid (CID 121335703) is 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid is O=C(O)c1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid?
The InChIKey is MZBTUUAQQKBELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-21-6-3-17(13-20(21)25(31)32)29-16-1-4-19(5-2-16)34-23-15-18(30-9-11-33-12-10-30)14-22-24(23)28-8-7-27-22/h3,6-8,13-16,19,29H,1-2,4-5,9-12H2,(H,31,32).
What are the key properties of 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid?
2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid has a molecular weight of 466.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]benzoic acid is sourced from PubChem (CID 121335703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).