tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate

C39H45FN4O4 — CID 137283519

IUPACtert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccccc4)cn3c2O)cc1F
InChIInChI=1S/C39H45FN4O4/c1-39(2,3)48-38(46)41-22-14-6-4-5-7-15-23-47-35-21-20-29(24-31(35)40)26-33-37(45)44-27-34(30-18-12-9-13-19-30)42-32(36(44)43-33)25-28-16-10-8-11-17-28/h8-13,16-21,24,27,45H,4-7,14-15,22-23,25-26H2,1-3H3,(H,41,46)
InChIKeyALRASZWRRKIHOA-UHFFFAOYSA-N
MW652.81 g/mol
LogP8.67
Rot. Bonds15

About tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate

tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate (PubChem CID 137283519) has the molecular formula C39H45FN4O4 and a molecular weight of 652.81 g/mol. Its IUPAC name is tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate
PubChem CID137283519
Molecular FormulaC39H45FN4O4
Molecular Weight652.81 g/mol
Exact Mass652.34
IUPAC Nametert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccccc4)cn3c2O)cc1F
InChIInChI=1S/C39H45FN4O4/c1-39(2,3)48-38(46)41-22-14-6-4-5-7-15-23-47-35-21-20-29(24-31(35)40)26-33-37(45)44-27-34(30-18-12-9-13-19-30)42-32(36(44)43-33)25-28-16-10-8-11-17-28/h8-13,16-21,24,27,45H,4-7,14-15,22-23,25-26H2,1-3H3,(H,41,46)
InChIKeyALRASZWRRKIHOA-UHFFFAOYSA-N
XLogP8.67
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.81
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate 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 tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate?
The IUPAC name of tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate (CID 137283519) is tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccccc4)cn3c2O)cc1F.
What is the InChIKey of tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate?
The InChIKey is ALRASZWRRKIHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN4O4/c1-39(2,3)48-38(46)41-22-14-6-4-5-7-15-23-47-35-21-20-29(24-31(35)40)26-33-37(45)44-27-34(30-18-12-9-13-19-30)42-32(36(44)43-33)25-28-16-10-8-11-17-28/h8-13,16-21,24,27,45H,4-7,14-15,22-23,25-26H2,1-3H3,(H,41,46).
What are the key properties of tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate?
tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate has a molecular weight of 652.81 g/mol, XLogP of 8.67, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate is sourced from PubChem (CID 137283519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).