[4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol

C29H26FN3O3 — CID 155383630

IUPAC[4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol
SMILESOC(O)c1ccc(-c2c(C3CC4CCC(C3)O4)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C29H26FN3O3/c30-20-5-7-21(8-6-20)33-26-13-19-15-31-32-25(19)14-24(26)27(16-1-3-17(4-2-16)29(34)35)28(33)18-11-22-9-10-23(12-18)36-22/h1-8,13-15,18,22-23,29,34-35H,9-12H2,(H,31,32)
InChIKeyWWXMOILNNXSOPF-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.72
Rot. Bonds4

About [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol

[4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol (PubChem CID 155383630) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol
PubChem CID155383630
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name[4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol
SMILESOC(O)c1ccc(-c2c(C3CC4CCC(C3)O4)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C29H26FN3O3/c30-20-5-7-21(8-6-20)33-26-13-19-15-31-32-25(19)14-24(26)27(16-1-3-17(4-2-16)29(34)35)28(33)18-11-22-9-10-23(12-18)36-22/h1-8,13-15,18,22-23,29,34-35H,9-12H2,(H,31,32)
InChIKeyWWXMOILNNXSOPF-UHFFFAOYSA-N
XLogP5.72
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol (CID 155383630) is [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol is OC(O)c1ccc(-c2c(C3CC4CCC(C3)O4)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol?
The InChIKey is WWXMOILNNXSOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3/c30-20-5-7-21(8-6-20)33-26-13-19-15-31-32-25(19)14-24(26)27(16-1-3-17(4-2-16)29(34)35)28(33)18-11-22-9-10-23(12-18)36-22/h1-8,13-15,18,22-23,29,34-35H,9-12H2,(H,31,32).
What are the key properties of [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol?
[4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol has a molecular weight of 483.54 g/mol, XLogP of 5.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanediol is sourced from PubChem (CID 155383630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).