tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate

C36H42F2N4O4 — CID 178011990

IUPACtert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate
SMILESCC(C)Oc1cc(N2c3cc4cnn(C5CCCCO5)c4c(F)c3N(c3ccc(C(=O)OC(C)(C)C)cc3)CC2(C)C)ccc1F
InChIInChI=1S/C36H42F2N4O4/c1-22(2)45-29-19-26(15-16-27(29)37)41-28-18-24-20-39-42(30-10-8-9-17-44-30)32(24)31(38)33(28)40(21-36(41,6)7)25-13-11-23(12-14-25)34(43)46-35(3,4)5/h11-16,18-20,22,30H,8-10,17,21H2,1-7H3
InChIKeyDCFQEJSVGAPIRC-UHFFFAOYSA-N
MW632.75 g/mol
LogP8.82
Rot. Bonds6

About tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate

tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate (PubChem CID 178011990) has the molecular formula C36H42F2N4O4 and a molecular weight of 632.75 g/mol. Its IUPAC name is tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate
PubChem CID178011990
Molecular FormulaC36H42F2N4O4
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Nametert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate
SMILESCC(C)Oc1cc(N2c3cc4cnn(C5CCCCO5)c4c(F)c3N(c3ccc(C(=O)OC(C)(C)C)cc3)CC2(C)C)ccc1F
InChIInChI=1S/C36H42F2N4O4/c1-22(2)45-29-19-26(15-16-27(29)37)41-28-18-24-20-39-42(30-10-8-9-17-44-30)32(24)31(38)33(28)40(21-36(41,6)7)25-13-11-23(12-14-25)34(43)46-35(3,4)5/h11-16,18-20,22,30H,8-10,17,21H2,1-7H3
InChIKeyDCFQEJSVGAPIRC-UHFFFAOYSA-N
XLogP8.82
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate?
The IUPAC name of tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate (CID 178011990) is tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate?
The canonical SMILES for tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate is CC(C)Oc1cc(N2c3cc4cnn(C5CCCCO5)c4c(F)c3N(c3ccc(C(=O)OC(C)(C)C)cc3)CC2(C)C)ccc1F.
What is the InChIKey of tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate?
The InChIKey is DCFQEJSVGAPIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N4O4/c1-22(2)45-29-19-26(15-16-27(29)37)41-28-18-24-20-39-42(30-10-8-9-17-44-30)32(24)31(38)33(28)40(21-36(41,6)7)25-13-11-23(12-14-25)34(43)46-35(3,4)5/h11-16,18-20,22,30H,8-10,17,21H2,1-7H3.
What are the key properties of tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate?
tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate has a molecular weight of 632.75 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1-(oxan-2-yl)-7H-pyrazolo[4,3-g]quinoxalin-8-yl]benzoate is sourced from PubChem (CID 178011990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).