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

C34H32FN3O4 — CID 146486381

IUPACbenzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C1CCCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)C1
InChIInChI=1S/C34H32FN3O4/c35-26-9-11-27(12-10-26)37-31-18-25-20-36-38(34(40)42-21-22-5-2-1-3-6-22)30(25)19-29(31)32(24-7-4-8-28(39)17-24)33(37)23-13-15-41-16-14-23/h1-3,5-6,9-12,18-20,23-24H,4,7-8,13-17,21H2
InChIKeyQPFHVEKGNHFZKD-UHFFFAOYSA-N
MW565.65 g/mol
LogP7.42
Rot. Bonds5

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

benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486381) has the molecular formula C34H32FN3O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486381
Molecular FormulaC34H32FN3O4
Molecular Weight565.65 g/mol
Exact Mass565.24
IUPAC Namebenzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C1CCCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)C1
InChIInChI=1S/C34H32FN3O4/c35-26-9-11-27(12-10-26)37-31-18-25-20-36-38(34(40)42-21-22-5-2-1-3-6-22)30(25)19-29(31)32(24-7-4-8-28(39)17-24)33(37)23-13-15-41-16-14-23/h1-3,5-6,9-12,18-20,23-24H,4,7-8,13-17,21H2
InChIKeyQPFHVEKGNHFZKD-UHFFFAOYSA-N
XLogP7.42
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486381) is benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate is O=C1CCCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)C1.
What is the InChIKey of benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is QPFHVEKGNHFZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O4/c35-26-9-11-27(12-10-26)37-31-18-25-20-36-38(34(40)42-21-22-5-2-1-3-6-22)30(25)19-29(31)32(24-7-4-8-28(39)17-24)33(37)23-13-15-41-16-14-23/h1-3,5-6,9-12,18-20,23-24H,4,7-8,13-17,21H2.
What are the key properties of benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 565.65 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(3-oxocyclohexyl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).