dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate

C41H42F5N6O7P — CID 59585183

IUPACdibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)n(COP(=O)(OCc3ccccc3)OCc3ccccc3)c3ncccc32)CC1
InChIInChI=1S/C41H42F5N6O7P/c42-33-14-7-13-32(36(33)43)30-16-17-34(38(53)50(23-30)26-41(44,45)46)48-39(54)49-21-18-31(19-22-49)52-35-15-8-20-47-37(35)51(40(52)55)27-59-60(56,57-24-28-9-3-1-4-10-28)58-25-29-11-5-2-6-12-29/h1-15,20,30-31,34H,16-19,21-27H2,(H,48,54)/t30-,34-/m1/s1
InChIKeyRRQLKOAMJVLBFF-KAODMTDESA-N
MW856.79 g/mol
LogP7.68
Rot. Bonds13

About dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate

dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate (PubChem CID 59585183) has the molecular formula C41H42F5N6O7P and a molecular weight of 856.79 g/mol. Its IUPAC name is dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate.

Molecular Properties

Compound Namedibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate
PubChem CID59585183
Molecular FormulaC41H42F5N6O7P
Molecular Weight856.79 g/mol
Exact Mass856.28
IUPAC Namedibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)n(COP(=O)(OCc3ccccc3)OCc3ccccc3)c3ncccc32)CC1
InChIInChI=1S/C41H42F5N6O7P/c42-33-14-7-13-32(36(33)43)30-16-17-34(38(53)50(23-30)26-41(44,45)46)48-39(54)49-21-18-31(19-22-49)52-35-15-8-20-47-37(35)51(40(52)55)27-59-60(56,57-24-28-9-3-1-4-10-28)58-25-29-11-5-2-6-12-29/h1-15,20,30-31,34H,16-19,21-27H2,(H,48,54)/t30-,34-/m1/s1
InChIKeyRRQLKOAMJVLBFF-KAODMTDESA-N
XLogP7.68
TPSA137.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.79
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate 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 dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate?
The IUPAC name of dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate (CID 59585183) is dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate.
What is the SMILES notation for dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate?
The canonical SMILES for dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)n(COP(=O)(OCc3ccccc3)OCc3ccccc3)c3ncccc32)CC1.
What is the InChIKey of dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate?
The InChIKey is RRQLKOAMJVLBFF-KAODMTDESA-N. The full InChI is InChI=1S/C41H42F5N6O7P/c42-33-14-7-13-32(36(33)43)30-16-17-34(38(53)50(23-30)26-41(44,45)46)48-39(54)49-21-18-31(19-22-49)52-35-15-8-20-47-37(35)51(40(52)55)27-59-60(56,57-24-28-9-3-1-4-10-28)58-25-29-11-5-2-6-12-29/h1-15,20,30-31,34H,16-19,21-27H2,(H,48,54)/t30-,34-/m1/s1.
What are the key properties of dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate?
dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate has a molecular weight of 856.79 g/mol, XLogP of 7.68, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl phosphate is sourced from PubChem (CID 59585183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).