(4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one

C42H57FN2O9 — CID 67733717

IUPAC(4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
SMILESCOCCOCOC1C(OCOCCOC)[C@@H](Cc2ccccc2)NC(=O)N(CCCC2(c3ccc(F)cc3)OCC(C)(C)CO2)C1Cc1ccccc1
InChIInChI=1S/C42H57FN2O9/c1-41(2)28-53-42(54-29-41,34-16-18-35(43)19-17-34)20-11-21-45-37(27-33-14-9-6-10-15-33)39(52-31-50-25-23-48-4)38(51-30-49-24-22-47-3)36(44-40(45)46)26-32-12-7-5-8-13-32/h5-10,12-19,36-39H,11,20-31H2,1-4H3,(H,44,46)/t36-,37?,38?,39?/m1/s1
InChIKeyOREBKHLPPVTDAC-GLZIEPNMSA-N
MW752.92 g/mol
LogP6.09
Rot. Bonds21

About (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one

(4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 67733717) has the molecular formula C42H57FN2O9 and a molecular weight of 752.92 g/mol. Its IUPAC name is (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
PubChem CID67733717
Molecular FormulaC42H57FN2O9
Molecular Weight752.92 g/mol
Exact Mass752.40
IUPAC Name(4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
SMILESCOCCOCOC1C(OCOCCOC)[C@@H](Cc2ccccc2)NC(=O)N(CCCC2(c3ccc(F)cc3)OCC(C)(C)CO2)C1Cc1ccccc1
InChIInChI=1S/C42H57FN2O9/c1-41(2)28-53-42(54-29-41,34-16-18-35(43)19-17-34)20-11-21-45-37(27-33-14-9-6-10-15-33)39(52-31-50-25-23-48-4)38(51-30-49-24-22-47-3)36(44-40(45)46)26-32-12-7-5-8-13-32/h5-10,12-19,36-39H,11,20-31H2,1-4H3,(H,44,46)/t36-,37?,38?,39?/m1/s1
InChIKeyOREBKHLPPVTDAC-GLZIEPNMSA-N
XLogP6.09
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The IUPAC name of (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one (CID 67733717) is (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one.
What is the SMILES notation for (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The canonical SMILES for (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one is COCCOCOC1C(OCOCCOC)[C@@H](Cc2ccccc2)NC(=O)N(CCCC2(c3ccc(F)cc3)OCC(C)(C)CO2)C1Cc1ccccc1.
What is the InChIKey of (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is OREBKHLPPVTDAC-GLZIEPNMSA-N. The full InChI is InChI=1S/C42H57FN2O9/c1-41(2)28-53-42(54-29-41,34-16-18-35(43)19-17-34)20-11-21-45-37(27-33-14-9-6-10-15-33)39(52-31-50-25-23-48-4)38(51-30-49-24-22-47-3)36(44-40(45)46)26-32-12-7-5-8-13-32/h5-10,12-19,36-39H,11,20-31H2,1-4H3,(H,44,46)/t36-,37?,38?,39?/m1/s1.
What are the key properties of (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
(4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 752.92 g/mol, XLogP of 6.09, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,7-dibenzyl-1-[3-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 67733717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).