(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

C21H24N2O3 — CID 124823774

IUPAC(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
SMILESC#CC(C)(C)NC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C21H24N2O3/c1-4-20(2,3)22-19(25)16-11-14-10-9-13(16)12-21(14)23-18(24)15-7-5-6-8-17(15)26-21/h1,5-8,13-14,16H,9-12H2,2-3H3,(H,22,25)(H,23,24)/t13-,14+,16-,21+/m0/s1
InChIKeyABSFHWNDWNMKMP-GUUAHRICSA-N
MW352.43 g/mol
LogP2.47
Rot. Bonds2

About (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

(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 (PubChem CID 124823774) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124823774
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(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
SMILESC#CC(C)(C)NC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C21H24N2O3/c1-4-20(2,3)22-19(25)16-11-14-10-9-13(16)12-21(14)23-18(24)15-7-5-6-8-17(15)26-21/h1,5-8,13-14,16H,9-12H2,2-3H3,(H,22,25)(H,23,24)/t13-,14+,16-,21+/m0/s1
InChIKeyABSFHWNDWNMKMP-GUUAHRICSA-N
XLogP2.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069609
N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324
(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)-4-oxo-N-(2-piperidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069628
(1'R,2S,2'R,4'S)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124781261
(1'S,2S,2'S,4'R)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069772
(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
4-oxo-N-(thiophen-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220260
(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124913794
(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
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220286

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CC(C)(C)NC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1.
What is the InChIKey of (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?
The InChIKey is ABSFHWNDWNMKMP-GUUAHRICSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-20(2,3)22-19(25)16-11-14-10-9-13(16)12-21(14)23-18(24)15-7-5-6-8-17(15)26-21/h1,5-8,13-14,16H,9-12H2,2-3H3,(H,22,25)(H,23,24)/t13-,14+,16-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 352.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124823774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).