(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one

C37H34F6N4O5 — CID 54422868

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILESO=NC(c1cccc(CN2C(=O)N(Cc3cccc(C(N=O)C(F)(F)F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C37H34F6N4O5/c38-36(39,40)33(44-51)27-15-7-13-25(17-27)21-46-29(19-23-9-3-1-4-10-23)31(48)32(49)30(20-24-11-5-2-6-12-24)47(35(46)50)22-26-14-8-16-28(18-26)34(45-52)37(41,42)43/h1-18,29-34,48-49H,19-22H2/t29-,30-,31+,32+,33?,34?/m1/s1
InChIKeyWCAGFROALOKRDR-UIQKQUQUSA-N
MW728.69 g/mol
LogP7.81
Rot. Bonds12

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one (PubChem CID 54422868) has the molecular formula C37H34F6N4O5 and a molecular weight of 728.69 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one
PubChem CID54422868
Molecular FormulaC37H34F6N4O5
Molecular Weight728.69 g/mol
Exact Mass728.24
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILESO=NC(c1cccc(CN2C(=O)N(Cc3cccc(C(N=O)C(F)(F)F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C37H34F6N4O5/c38-36(39,40)33(44-51)27-15-7-13-25(17-27)21-46-29(19-23-9-3-1-4-10-23)31(48)32(49)30(20-24-11-5-2-6-12-24)47(35(46)50)22-26-14-8-16-28(18-26)34(45-52)37(41,42)43/h1-18,29-34,48-49H,19-22H2/t29-,30-,31+,32+,33?,34?/m1/s1
InChIKeyWCAGFROALOKRDR-UIQKQUQUSA-N
XLogP7.81
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.69
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one (CID 54422868) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one is O=NC(c1cccc(CN2C(=O)N(Cc3cccc(C(N=O)C(F)(F)F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one?
The InChIKey is WCAGFROALOKRDR-UIQKQUQUSA-N. The full InChI is InChI=1S/C37H34F6N4O5/c38-36(39,40)33(44-51)27-15-7-13-25(17-27)21-46-29(19-23-9-3-1-4-10-23)31(48)32(49)30(20-24-11-5-2-6-12-24)47(35(46)50)22-26-14-8-16-28(18-26)34(45-52)37(41,42)43/h1-18,29-34,48-49H,19-22H2/t29-,30-,31+,32+,33?,34?/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one has a molecular weight of 728.69 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 54422868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).