benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C37H36FN3O5 — CID 146486384

IUPACbenzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc13)C2
InChIInChI=1S/C37H36FN3O5/c1-44-35(42)27-19-37(20-27)17-26(18-37)33-30-16-31-25(21-39-41(31)36(43)46-22-23-5-3-2-4-6-23)15-32(30)40(29-9-7-28(38)8-10-29)34(33)24-11-13-45-14-12-24/h2-10,15-16,21,24,26-27H,11-14,17-20,22H2,1H3
InChIKeyHSTJJUSLOLRZPF-UHFFFAOYSA-N
MW621.71 g/mol
LogP7.64
Rot. Bonds6

About benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486384) has the molecular formula C37H36FN3O5 and a molecular weight of 621.71 g/mol. Its IUPAC name is benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486384
Molecular FormulaC37H36FN3O5
Molecular Weight621.71 g/mol
Exact Mass621.26
IUPAC Namebenzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc13)C2
InChIInChI=1S/C37H36FN3O5/c1-44-35(42)27-19-37(20-27)17-26(18-37)33-30-16-31-25(21-39-41(31)36(43)46-22-23-5-3-2-4-6-23)15-32(30)40(29-9-7-28(38)8-10-29)34(33)24-11-13-45-14-12-24/h2-10,15-16,21,24,26-27H,11-14,17-20,22H2,1H3
InChIKeyHSTJJUSLOLRZPF-UHFFFAOYSA-N
XLogP7.64
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486384) is benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is COC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc13)C2.
What is the InChIKey of benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is HSTJJUSLOLRZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O5/c1-44-35(42)27-19-37(20-27)17-26(18-37)33-30-16-31-25(21-39-41(31)36(43)46-22-23-5-3-2-4-6-23)15-32(30)40(29-9-7-28(38)8-10-29)34(33)24-11-13-45-14-12-24/h2-10,15-16,21,24,26-27H,11-14,17-20,22H2,1H3.
What are the key properties of benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 621.71 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).