(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

C23H25N3O3 — CID 95800470

IUPAC(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
SMILESC[C@@]12CC[C@@H](C[C@@H]1C(=O)NCc1ccccn1)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C23H25N3O3/c1-22-10-9-15(12-18(22)21(28)25-13-16-6-4-5-11-24-16)23(14-22)26-20(27)17-7-2-3-8-19(17)29-23/h2-8,11,15,18H,9-10,12-14H2,1H3,(H,25,28)(H,26,27)/t15-,18+,22-,23-/m0/s1
InChIKeyXZABGUSMFQTXCC-QRFZFNIYSA-N
MW391.47 g/mol
LogP3.04
Rot. Bonds3

About (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

(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 (PubChem CID 95800470) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95800470
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(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
SMILESC[C@@]12CC[C@@H](C[C@@H]1C(=O)NCc1ccccn1)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C23H25N3O3/c1-22-10-9-15(12-18(22)21(28)25-13-16-6-4-5-11-24-16)23(14-22)26-20(27)17-7-2-3-8-19(17)29-23/h2-8,11,15,18H,9-10,12-14H2,1H3,(H,25,28)(H,26,27)/t15-,18+,22-,23-/m0/s1
InChIKeyXZABGUSMFQTXCC-QRFZFNIYSA-N
XLogP3.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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'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,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
N-cyclopentyl-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220241
(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'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'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
1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220282
(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)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 98069066
(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911847
(1'S,2S,2'R,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124962348

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC[C@@H](C[C@@H]1C(=O)NCc1ccccn1)[C@@]1(C2)NC(=O)c2ccccc2O1.
What is the InChIKey of (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?
The InChIKey is XZABGUSMFQTXCC-QRFZFNIYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-22-10-9-15(12-18(22)21(28)25-13-16-6-4-5-11-24-16)23(14-22)26-20(27)17-7-2-3-8-19(17)29-23/h2-8,11,15,18H,9-10,12-14H2,1H3,(H,25,28)(H,26,27)/t15-,18+,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95800470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).