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

C29H28N2O5 — CID 46229030

IUPAC(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)N1CCOCC1
InChIInChI=1S/C29H28N2O5/c32-27(30-16-18-34-19-17-30)25-26-28(33)31(20-29(35-25,36-26)23-14-8-3-9-15-23)24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,24-26H,16-20H2/t25-,26-,29+/m1/s1
InChIKeyCXKLKPVXAGJLQJ-GEBXHLAXSA-N
MW484.55 g/mol
LogP3.11
Rot. Bonds5

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

(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (PubChem CID 46229030) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
PubChem CID46229030
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)N1CCOCC1
InChIInChI=1S/C29H28N2O5/c32-27(30-16-18-34-19-17-30)25-26-28(33)31(20-29(35-25,36-26)23-14-8-3-9-15-23)24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,24-26H,16-20H2/t25-,26-,29+/m1/s1
InChIKeyCXKLKPVXAGJLQJ-GEBXHLAXSA-N
XLogP3.11
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (CID 46229030) is (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is O=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)N1CCOCC1.
What is the InChIKey of (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The InChIKey is CXKLKPVXAGJLQJ-GEBXHLAXSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-27(30-16-18-34-19-17-30)25-26-28(33)31(20-29(35-25,36-26)23-14-8-3-9-15-23)24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,24-26H,16-20H2/t25-,26-,29+/m1/s1.
What are the key properties of (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one has a molecular weight of 484.55 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 46229030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).