(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

C23H31N3O3 — CID 98069628

IUPAC(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
SMILESO=C1N[C@]2(C[C@@H]3CC[C@@H]2C[C@@H]3C(=O)NCCN2CCCCC2)Oc2ccccc21
InChIInChI=1S/C23H31N3O3/c27-21(24-10-13-26-11-4-1-5-12-26)19-14-17-9-8-16(19)15-23(17)25-22(28)18-6-2-3-7-20(18)29-23/h2-3,6-7,16-17,19H,1,4-5,8-15H2,(H,24,27)(H,25,28)/t16-,17+,19-,23+/m0/s1
InChIKeyFKCUFWNDTOMWDZ-QNTYUMOHSA-N
MW397.52 g/mol
LogP2.54
Rot. Bonds4

About (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

(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 (PubChem CID 98069628) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98069628
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(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
SMILESO=C1N[C@]2(C[C@@H]3CC[C@@H]2C[C@@H]3C(=O)NCCN2CCCCC2)Oc2ccccc21
InChIInChI=1S/C23H31N3O3/c27-21(24-10-13-26-11-4-1-5-12-26)19-14-17-9-8-16(19)15-23(17)25-22(28)18-6-2-3-7-20(18)29-23/h2-3,6-7,16-17,19H,1,4-5,8-15H2,(H,24,27)(H,25,28)/t16-,17+,19-,23+/m0/s1
InChIKeyFKCUFWNDTOMWDZ-QNTYUMOHSA-N
XLogP2.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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'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-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324
(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'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'S,2R,4'R,5'R)-5'-[(3R)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124792401
(1'R,2R,4'S,5'S)-5'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98069450
(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124791762
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-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98069628) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@]2(C[C@@H]3CC[C@@H]2C[C@@H]3C(=O)NCCN2CCCCC2)Oc2ccccc21.
What is the InChIKey of (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?
The InChIKey is FKCUFWNDTOMWDZ-QNTYUMOHSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-21(24-10-13-26-11-4-1-5-12-26)19-14-17-9-8-16(19)15-23(17)25-22(28)18-6-2-3-7-20(18)29-23/h2-3,6-7,16-17,19H,1,4-5,8-15H2,(H,24,27)(H,25,28)/t16-,17+,19-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.52 g/mol, XLogP of 2.54, 4 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-(2-piperidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98069628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).