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

C22H23N3O3 — CID 98069390

IUPAC(1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-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)NCc2cccnc2)Oc2ccccc21
InChIInChI=1S/C22H23N3O3/c26-20(24-13-14-4-3-9-23-12-14)18-10-16-8-7-15(18)11-22(16)25-21(27)17-5-1-2-6-19(17)28-22/h1-6,9,12,15-16,18H,7-8,10-11,13H2,(H,24,26)(H,25,27)/t15-,16+,18-,22+/m0/s1
InChIKeyCSOMFKMFUCXVEM-QCMGHPBJSA-N
MW377.44 g/mol
LogP2.65
Rot. Bonds3

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

(1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98069390) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID98069390
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-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)NCc2cccnc2)Oc2ccccc21
InChIInChI=1S/C22H23N3O3/c26-20(24-13-14-4-3-9-23-12-14)18-10-16-8-7-15(18)11-22(16)25-21(27)17-5-1-2-6-19(17)28-22/h1-6,9,12,15-16,18H,7-8,10-11,13H2,(H,24,26)(H,25,27)/t15-,16+,18-,22+/m0/s1
InChIKeyCSOMFKMFUCXVEM-QCMGHPBJSA-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'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220286
(1'S,2R,2'R,4'R)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124912814
(1'S,2R,2'S,4'R)-N-(2-methylbut-3-yn-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124823774
(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
(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800374
N-[(4-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220382
(1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124815094
(1'R,2S,2'R,4'S)-7-methoxy-4-oxo-N-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124803712
(1'R,2R,2'S,4'S)-7-methoxy-4-oxo-N-(2-pyridin-4-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124799301
(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124893853
ethyl 1-(4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-3-carboxylate
CID 110220291

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98069390) is (1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-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)NCc2cccnc2)Oc2ccccc21.
What is the InChIKey of (1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is CSOMFKMFUCXVEM-QCMGHPBJSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-20(24-13-14-4-3-9-23-12-14)18-10-16-8-7-15(18)11-22(16)25-21(27)17-5-1-2-6-19(17)28-22/h1-6,9,12,15-16,18H,7-8,10-11,13H2,(H,24,26)(H,25,27)/t15-,16+,18-,22+/m0/s1.
What are the key properties of (1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-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'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98069390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).