benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate

C36H39FN4O4 — CID 146486353

IUPACbenzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCNC(=O)OCc1ccccc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C36H39FN4O4/c1-36(2,3)34(42)41-31-21-30-29(10-7-17-38-35(43)45-23-24-8-5-4-6-9-24)33(25-15-18-44-19-16-25)40(28-13-11-27(37)12-14-28)32(30)20-26(31)22-39-41/h4-6,8-9,11-14,20-22,25H,7,10,15-19,23H2,1-3H3,(H,38,43)
InChIKeyYKFRWFIXSYUPDF-UHFFFAOYSA-N
MW610.73 g/mol
LogP7.56
Rot. Bonds8

About benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate

benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate (PubChem CID 146486353) has the molecular formula C36H39FN4O4 and a molecular weight of 610.73 g/mol. Its IUPAC name is benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate
PubChem CID146486353
Molecular FormulaC36H39FN4O4
Molecular Weight610.73 g/mol
Exact Mass610.30
IUPAC Namebenzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCNC(=O)OCc1ccccc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C36H39FN4O4/c1-36(2,3)34(42)41-31-21-30-29(10-7-17-38-35(43)45-23-24-8-5-4-6-9-24)33(25-15-18-44-19-16-25)40(28-13-11-27(37)12-14-28)32(30)20-26(31)22-39-41/h4-6,8-9,11-14,20-22,25H,7,10,15-19,23H2,1-3H3,(H,38,43)
InChIKeyYKFRWFIXSYUPDF-UHFFFAOYSA-N
XLogP7.56
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate (CID 146486353) is benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCNC(=O)OCc1ccccc1)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate?
The InChIKey is YKFRWFIXSYUPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O4/c1-36(2,3)34(42)41-31-21-30-29(10-7-17-38-35(43)45-23-24-8-5-4-6-9-24)33(25-15-18-44-19-16-25)40(28-13-11-27(37)12-14-28)32(30)20-26(31)22-39-41/h4-6,8-9,11-14,20-22,25H,7,10,15-19,23H2,1-3H3,(H,38,43).
What are the key properties of benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate?
benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate has a molecular weight of 610.73 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate is sourced from PubChem (CID 146486353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).