(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C21H28N2O5 — CID 98069841

IUPAC(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1
InChIInChI=1S/C21H28N2O5/c1-26-9-3-8-22-19(24)17-10-14-5-4-13(17)12-21(14)23-20(25)16-7-6-15(27-2)11-18(16)28-21/h6-7,11,13-14,17H,3-5,8-10,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+,17-,21+/m1/s1
InChIKeyMRGXFISEASKIFG-XGHMHFBMSA-N
MW388.46 g/mol
LogP2.10
Rot. Bonds6

About (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98069841) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID98069841
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1
InChIInChI=1S/C21H28N2O5/c1-26-9-3-8-22-19(24)17-10-14-5-4-13(17)12-21(14)23-20(25)16-7-6-15(27-2)11-18(16)28-21/h6-7,11,13-14,17H,3-5,8-10,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+,17-,21+/m1/s1
InChIKeyMRGXFISEASKIFG-XGHMHFBMSA-N
XLogP2.10
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[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)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124791444
(1'R,2S,2'R,4'S)-7-methoxy-4-oxo-N-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124803712
(1'R,2R,2'S,4'S)-7-methoxy-4-oxo-N-(2-pyridin-4-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124799301
(1'S,2R,2'S,4'R)-N-[2-(furan-2-yl)ethyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069936
(1'R,2S,2'S,4'S)-N-cyclopropyl-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124801998
N-[(4-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220382
(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124893853
7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220413
(1'R,2S,2'S,4'S)-7-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124819435
(1'R,2S,2'S,4'S)-N-[(2-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124798900
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220286
(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800574

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98069841) is (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is COCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1.
What is the InChIKey of (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is MRGXFISEASKIFG-XGHMHFBMSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-26-9-3-8-22-19(24)17-10-14-5-4-13(17)12-21(14)23-20(25)16-7-6-15(27-2)11-18(16)28-21/h6-7,11,13-14,17H,3-5,8-10,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+,17-,21+/m1/s1.
What are the key properties of (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 388.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98069841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).