4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

C26H25FN4O4 — CID 178011963

IUPAC4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOC[C@@]1(C)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)c(OC)c1
InChIInChI=1S/C26H25FN4O4/c1-26(15-34-2)14-30(18-6-4-16(5-7-18)25(32)33)22-12-21-17(13-28-29-21)10-23(22)31(26)19-8-9-20(27)24(11-19)35-3/h4-13H,14-15H2,1-3H3,(H,28,29)(H,32,33)/t26-/m1/s1
InChIKeyAUMSVJBFENYVIU-AREMUKBSSA-N
MW476.51 g/mol
LogP5.10
Rot. Bonds6

About 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178011963) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178011963
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCOC[C@@]1(C)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)c(OC)c1
InChIInChI=1S/C26H25FN4O4/c1-26(15-34-2)14-30(18-6-4-16(5-7-18)25(32)33)22-12-21-17(13-28-29-21)10-23(22)31(26)19-8-9-20(27)24(11-19)35-3/h4-13H,14-15H2,1-3H3,(H,28,29)(H,32,33)/t26-/m1/s1
InChIKeyAUMSVJBFENYVIU-AREMUKBSSA-N
XLogP5.10
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178011963) is 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is COC[C@@]1(C)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)c(OC)c1.
What is the InChIKey of 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is AUMSVJBFENYVIU-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-26(15-34-2)14-30(18-6-4-16(5-7-18)25(32)33)22-12-21-17(13-28-29-21)10-23(22)31(26)19-8-9-20(27)24(11-19)35-3/h4-13H,14-15H2,1-3H3,(H,28,29)(H,32,33)/t26-/m1/s1.
What are the key properties of 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 476.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-5-(4-fluoro-3-methoxyphenyl)-6-(methoxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178011963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).