(1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C20H26N2O3 — CID 95800421

IUPAC(1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@H]2CC[C@]1(C)C[C@@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C20H26N2O3/c1-12(2)21-18(24)15-10-13-8-9-19(15,3)11-20(13)22-17(23)14-6-4-5-7-16(14)25-20/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,24)(H,22,23)/t13-,15-,19-,20+/m1/s1
InChIKeyMZFGDDUOWIPSLB-JNZMBRMSSA-N
MW342.44 g/mol
LogP2.86
Rot. Bonds2

About (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 95800421) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID95800421
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@H]2CC[C@]1(C)C[C@@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C20H26N2O3/c1-12(2)21-18(24)15-10-13-8-9-19(15,3)11-20(13)22-17(23)14-6-4-5-7-16(14)25-20/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,24)(H,22,23)/t13-,15-,19-,20+/m1/s1
InChIKeyMZFGDDUOWIPSLB-JNZMBRMSSA-N
XLogP2.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911865
N-cyclopentyl-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220241
(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911662
(1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911699
(1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069681
(1'S,2R,2'S,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911697
(1'R,2S,2'S,4'S)-1'-methyl-2'-(piperidine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 98069078
(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069374
(1'S,2S,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124909872
(1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124944066
(1'S,2R,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124909875
(1'S,2S,2'S,4'S)-1'-methyl-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800470

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 95800421) is (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[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'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is CC(C)NC(=O)[C@H]1C[C@H]2CC[C@]1(C)C[C@@]21NC(=O)c2ccccc2O1.
What is the InChIKey of (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is MZFGDDUOWIPSLB-JNZMBRMSSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-12(2)21-18(24)15-10-13-8-9-19(15,3)11-20(13)22-17(23)14-6-4-5-7-16(14)25-20/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,24)(H,22,23)/t13-,15-,19-,20+/m1/s1.
What are the key properties of (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 95800421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).