(1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C22H23N3O3 — CID 124782485

IUPAC(1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[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)NCc2ccccn2)Oc2ccccc21
InChIInChI=1S/C22H23N3O3/c26-20(24-13-16-5-3-4-10-23-16)18-11-15-9-8-14(18)12-22(15)25-21(27)17-6-1-2-7-19(17)28-22/h1-7,10,14-15,18H,8-9,11-13H2,(H,24,26)(H,25,27)/t14-,15+,18+,22+/m1/s1
InChIKeyRZRXQZIPABIJGK-CAAIWKOSSA-N
MW377.44 g/mol
LogP2.65
Rot. Bonds3

About (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124782485) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124782485
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[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)NCc2ccccn2)Oc2ccccc21
InChIInChI=1S/C22H23N3O3/c26-20(24-13-16-5-3-4-10-23-16)18-11-15-9-8-14(18)12-22(15)25-21(27)17-6-1-2-7-19(17)28-22/h1-7,10,14-15,18H,8-9,11-13H2,(H,24,26)(H,25,27)/t14-,15+,18+,22+/m1/s1
InChIKeyRZRXQZIPABIJGK-CAAIWKOSSA-N
XLogP2.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[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,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124782485) is (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[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)NCc2ccccn2)Oc2ccccc21.
What is the InChIKey of (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is RZRXQZIPABIJGK-CAAIWKOSSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-20(24-13-16-5-3-4-10-23-16)18-11-15-9-8-14(18)12-22(15)25-21(27)17-6-1-2-7-19(17)28-22/h1-7,10,14-15,18H,8-9,11-13H2,(H,24,26)(H,25,27)/t14-,15+,18+,22+/m1/s1.
What are the key properties of (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'S,4'S)-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124782485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).