(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C23H29N3O3 — CID 124782293

IUPAC(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)N[C@H]2CN3CCC2CC3)Oc2ccccc21
InChIInChI=1S/C23H29N3O3/c27-21(24-19-13-26-9-7-14(19)8-10-26)18-11-16-6-5-15(18)12-23(16)25-22(28)17-3-1-2-4-20(17)29-23/h1-4,14-16,18-19H,5-13H2,(H,24,27)(H,25,28)/t15-,16+,18-,19+,23-/m1/s1
InChIKeyQJLPKTAHBAJULL-FWSLATNXSA-N
MW395.50 g/mol
LogP2.15
Rot. Bonds2

About (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124782293) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124782293
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)N[C@H]2CN3CCC2CC3)Oc2ccccc21
InChIInChI=1S/C23H29N3O3/c27-21(24-19-13-26-9-7-14(19)8-10-26)18-11-16-6-5-15(18)12-23(16)25-22(28)17-3-1-2-4-20(17)29-23/h1-4,14-16,18-19H,5-13H2,(H,24,27)(H,25,28)/t15-,16+,18-,19+,23-/m1/s1
InChIKeyQJLPKTAHBAJULL-FWSLATNXSA-N
XLogP2.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124782293) is (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is O=C1N[C@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)N[C@H]2CN3CCC2CC3)Oc2ccccc21.
What is the InChIKey of (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is QJLPKTAHBAJULL-FWSLATNXSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-21(24-19-13-26-9-7-14(19)8-10-26)18-11-16-6-5-15(18)12-23(16)25-22(28)17-3-1-2-4-20(17)29-23/h1-4,14-16,18-19H,5-13H2,(H,24,27)(H,25,28)/t15-,16+,18-,19+,23-/m1/s1.
What are the key properties of (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124782293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).