(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one

C23H28F2N2O4 — CID 59032162

IUPAC(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
SMILESCOCCOCO[C@H]1[C@@H](Cc2ccccc2)NC(=O)N[C@H](Cc2ccccc2)C1(F)F
InChIInChI=1S/C23H28F2N2O4/c1-29-12-13-30-16-31-21-19(14-17-8-4-2-5-9-17)26-22(28)27-20(23(21,24)25)15-18-10-6-3-7-11-18/h2-11,19-21H,12-16H2,1H3,(H2,26,27,28)/t19-,20-,21+/m1/s1
InChIKeyMHCOUJSEHQVIBD-NJYVYQBISA-N
MW434.48 g/mol
LogP3.16
Rot. Bonds10

About (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one

(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 59032162) has the molecular formula C23H28F2N2O4 and a molecular weight of 434.48 g/mol. Its IUPAC name is (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
PubChem CID59032162
Molecular FormulaC23H28F2N2O4
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
SMILESCOCCOCO[C@H]1[C@@H](Cc2ccccc2)NC(=O)N[C@H](Cc2ccccc2)C1(F)F
InChIInChI=1S/C23H28F2N2O4/c1-29-12-13-30-16-31-21-19(14-17-8-4-2-5-9-17)26-22(28)27-20(23(21,24)25)15-18-10-6-3-7-11-18/h2-11,19-21H,12-16H2,1H3,(H2,26,27,28)/t19-,20-,21+/m1/s1
InChIKeyMHCOUJSEHQVIBD-NJYVYQBISA-N
XLogP3.16
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067247
N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067248
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067249
(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one
CID 22860275
(4R,5S,6S,7R)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59032184
(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 59032202
(2R,4S)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 59904109
(4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59904142
N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59953195
N-[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59953202
N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59953205
(4S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one
CID 67733714

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The IUPAC name of (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one (CID 59032162) is (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The canonical SMILES for (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one is COCCOCO[C@H]1[C@@H](Cc2ccccc2)NC(=O)N[C@H](Cc2ccccc2)C1(F)F.
What is the InChIKey of (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is MHCOUJSEHQVIBD-NJYVYQBISA-N. The full InChI is InChI=1S/C23H28F2N2O4/c1-29-12-13-30-16-31-21-19(14-17-8-4-2-5-9-17)26-22(28)27-20(23(21,24)25)15-18-10-6-3-7-11-18/h2-11,19-21H,12-16H2,1H3,(H2,26,27,28)/t19-,20-,21+/m1/s1.
What are the key properties of (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 434.48 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 59032162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).