(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

C22H28N2O3 — CID 98069078

IUPAC(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
SMILESC[C@]12CC[C@@H](C[C@@H]1C(=O)N1CCCCC1)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C22H28N2O3/c1-21-10-9-15(13-17(21)20(26)24-11-5-2-6-12-24)22(14-21)23-19(25)16-7-3-4-8-18(16)27-22/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3,(H,23,25)/t15-,17+,21+,22-/m0/s1
InChIKeyYLDRNERIBBQYMH-NAYASGRBSA-N
MW368.48 g/mol
LogP3.34
Rot. Bonds1

About (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

(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 (PubChem CID 98069078) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98069078
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(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
SMILESC[C@]12CC[C@@H](C[C@@H]1C(=O)N1CCCCC1)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C22H28N2O3/c1-21-10-9-15(13-17(21)20(26)24-11-5-2-6-12-24)22(14-21)23-19(25)16-7-3-4-8-18(16)27-22/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3,(H,23,25)/t15-,17+,21+,22-/m0/s1
InChIKeyYLDRNERIBBQYMH-NAYASGRBSA-N
XLogP3.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H](C[C@@H]1C(=O)N1CCCCC1)[C@@]1(C2)NC(=O)c2ccccc2O1.
What is the InChIKey of (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?
The InChIKey is YLDRNERIBBQYMH-NAYASGRBSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-21-10-9-15(13-17(21)20(26)24-11-5-2-6-12-24)22(14-21)23-19(25)16-7-3-4-8-18(16)27-22/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3,(H,23,25)/t15-,17+,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.48 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98069078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).