(1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

C24H26N2O5 — CID 46229151

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C24H26N2O5/c27-22(25-11-13-29-14-12-25)20-21-23(28)26(16-18-9-5-2-6-10-18)19(24(30-20)31-21)15-17-7-3-1-4-8-17/h1-10,19-21,24H,11-16H2/t19-,20+,21+,24+/m0/s1
InChIKeyVNBKQSNZKJYNHY-FBHSLPMESA-N
MW422.48 g/mol
LogP1.61
Rot. Bonds5

About (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

(1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (PubChem CID 46229151) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
PubChem CID46229151
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C24H26N2O5/c27-22(25-11-13-29-14-12-25)20-21-23(28)26(16-18-9-5-2-6-10-18)19(24(30-20)31-21)15-17-7-3-1-4-8-17/h1-10,19-21,24H,11-16H2/t19-,20+,21+,24+/m0/s1
InChIKeyVNBKQSNZKJYNHY-FBHSLPMESA-N
XLogP1.61
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (CID 46229151) is (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCOCC1.
What is the InChIKey of (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The InChIKey is VNBKQSNZKJYNHY-FBHSLPMESA-N. The full InChI is InChI=1S/C24H26N2O5/c27-22(25-11-13-29-14-12-25)20-21-23(28)26(16-18-9-5-2-6-10-18)19(24(30-20)31-21)15-17-7-3-1-4-8-17/h1-10,19-21,24H,11-16H2/t19-,20+,21+,24+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
(1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one has a molecular weight of 422.48 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 46229151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).