6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

C30H30FN3O3 — CID 146486252

IUPAC6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CC4CCC(C3)O4)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2
InChIInChI=1S/C30H30FN3O3/c31-20-1-3-21(4-2-20)34-26-9-17-15-32-33-25(17)10-24(26)27(18-11-30(12-18)13-19(14-30)29(35)36)28(34)16-7-22-5-6-23(8-16)37-22/h1-4,9-10,15-16,18-19,22-23H,5-8,11-14H2,(H,32,33)(H,35,36)
InChIKeyOTSLYNVLOQHIAI-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.43
Rot. Bonds4

About 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 146486252) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID146486252
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CC4CCC(C3)O4)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2
InChIInChI=1S/C30H30FN3O3/c31-20-1-3-21(4-2-20)34-26-9-17-15-32-33-25(17)10-24(26)27(18-11-30(12-18)13-19(14-30)29(35)36)28(34)16-7-22-5-6-23(8-16)37-22/h1-4,9-10,15-16,18-19,22-23H,5-8,11-14H2,(H,32,33)(H,35,36)
InChIKeyOTSLYNVLOQHIAI-UHFFFAOYSA-N
XLogP6.43
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (CID 146486252) is 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1CC2(C1)CC(c1c(C3CC4CCC(C3)O4)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is OTSLYNVLOQHIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c31-20-1-3-21(4-2-20)34-26-9-17-15-32-33-25(17)10-24(26)27(18-11-30(12-18)13-19(14-30)29(35)36)28(34)16-7-22-5-6-23(8-16)37-22/h1-4,9-10,15-16,18-19,22-23H,5-8,11-14H2,(H,32,33)(H,35,36).
What are the key properties of 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 499.59 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 146486252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).