6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid

C25H21FN2O5 — CID 3586605

IUPAC6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(C2Oc3ccccc3C3CC(c4ccc(F)cc4)=NN32)c(C(=O)O)c1OC
InChIInChI=1S/C25H21FN2O5/c1-31-21-12-11-17(22(25(29)30)23(21)32-2)24-28-19(16-5-3-4-6-20(16)33-24)13-18(27-28)14-7-9-15(26)10-8-14/h3-12,19,24H,13H2,1-2H3,(H,29,30)
InChIKeyGDDGMYWOJBGGIB-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.78
Rot. Bonds5

About 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid

6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid (PubChem CID 3586605) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
PubChem CID3586605
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(C2Oc3ccccc3C3CC(c4ccc(F)cc4)=NN32)c(C(=O)O)c1OC
InChIInChI=1S/C25H21FN2O5/c1-31-21-12-11-17(22(25(29)30)23(21)32-2)24-28-19(16-5-3-4-6-20(16)33-24)13-18(27-28)14-7-9-15(26)10-8-14/h3-12,19,24H,13H2,1-2H3,(H,29,30)
InChIKeyGDDGMYWOJBGGIB-UHFFFAOYSA-N
XLogP4.78
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 40955817
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 4553374
2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid
CID 3621520
6-[(5S,10bR)-2-(2,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 124724649
6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 40910925
(5S,10bS)-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7065360
(5S,10bS)-9-chloro-5-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837754
2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid
CID 42453698
6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 100822957
5-(2-methoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3901902
6-[(5R,10bR)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 40838030
(5R,10bR)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11891572

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid (CID 3586605) is 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid is COc1ccc(C2Oc3ccccc3C3CC(c4ccc(F)cc4)=NN32)c(C(=O)O)c1OC.
What is the InChIKey of 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
The InChIKey is GDDGMYWOJBGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-31-21-12-11-17(22(25(29)30)23(21)32-2)24-28-19(16-5-3-4-6-20(16)33-24)13-18(27-28)14-7-9-15(26)10-8-14/h3-12,19,24H,13H2,1-2H3,(H,29,30).
What are the key properties of 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid has a molecular weight of 448.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 3586605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).