(4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one

C27H36F2N2O7 — CID 59904142

IUPAC(4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
SMILESCOCCOCO[C@H]1[C@@H](Cc2ccc(F)cc2)NC(=O)NC(Cc2ccc(F)cc2)[C@@H]1OCOCCOC
InChIInChI=1S/C27H36F2N2O7/c1-33-11-13-35-17-37-25-23(15-19-3-7-21(28)8-4-19)30-27(32)31-24(16-20-5-9-22(29)10-6-20)26(25)38-18-36-14-12-34-2/h3-10,23-26H,11-18H2,1-2H3,(H2,30,31,32)/t23-,24?,25+,26+/m1/s1
InChIKeyRNTOUISIVWROIS-WLXDULSJSA-N
MW538.59 g/mol
LogP2.81
Rot. Bonds16

About (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one

(4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 59904142) has the molecular formula C27H36F2N2O7 and a molecular weight of 538.59 g/mol. Its IUPAC name is (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
PubChem CID59904142
Molecular FormulaC27H36F2N2O7
Molecular Weight538.59 g/mol
Exact Mass538.25
IUPAC Name(4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
SMILESCOCCOCO[C@H]1[C@@H](Cc2ccc(F)cc2)NC(=O)NC(Cc2ccc(F)cc2)[C@@H]1OCOCCOC
InChIInChI=1S/C27H36F2N2O7/c1-33-11-13-35-17-37-25-23(15-19-3-7-21(28)8-4-19)30-27(32)31-24(16-20-5-9-22(29)10-6-20)26(25)38-18-36-14-12-34-2/h3-10,23-26H,11-18H2,1-2H3,(H2,30,31,32)/t23-,24?,25+,26+/m1/s1
InChIKeyRNTOUISIVWROIS-WLXDULSJSA-N
XLogP2.81
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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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,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59032162
(4R,5S,6S,7R)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59032184
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
[(4R,5R,6S,7R)-4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl] acetate
CID 469680
(4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10532364

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one (CID 59904142) is (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one is COCCOCO[C@H]1[C@@H](Cc2ccc(F)cc2)NC(=O)NC(Cc2ccc(F)cc2)[C@@H]1OCOCCOC.
What is the InChIKey of (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is RNTOUISIVWROIS-WLXDULSJSA-N. The full InChI is InChI=1S/C27H36F2N2O7/c1-33-11-13-35-17-37-25-23(15-19-3-7-21(28)8-4-19)30-27(32)31-24(16-20-5-9-22(29)10-6-20)26(25)38-18-36-14-12-34-2/h3-10,23-26H,11-18H2,1-2H3,(H2,30,31,32)/t23-,24?,25+,26+/m1/s1.
What are the key properties of (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
(4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 538.59 g/mol, XLogP of 2.81, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 59904142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).