(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

C25H28N2O4 — CID 124803712

IUPAC(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
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCc1ccccc1)NC2=O
InChIInChI=1S/C25H28N2O4/c1-30-19-9-10-20-22(14-19)31-25(27-24(20)29)15-17-7-8-18(25)13-21(17)23(28)26-12-11-16-5-3-2-4-6-16/h2-6,9-10,14,17-18,21H,7-8,11-13,15H2,1H3,(H,26,28)(H,27,29)/t17-,18+,21-,25+/m1/s1
InChIKeySCGUHDRBLOOLMO-GQKWOBABSA-N
MW420.51 g/mol
LogP3.31
Rot. Bonds5

About (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

(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 (PubChem CID 124803712) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124803712
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(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
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCc1ccccc1)NC2=O
InChIInChI=1S/C25H28N2O4/c1-30-19-9-10-20-22(14-19)31-25(27-24(20)29)15-17-7-8-18(25)13-21(17)23(28)26-12-11-16-5-3-2-4-6-16/h2-6,9-10,14,17-18,21H,7-8,11-13,15H2,1H3,(H,26,28)(H,27,29)/t17-,18+,21-,25+/m1/s1
InChIKeySCGUHDRBLOOLMO-GQKWOBABSA-N
XLogP3.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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)-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'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
(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'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
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,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
(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
(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'S,2S,4'R,5'R)-7-methoxy-5'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124805136

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCc1ccccc1)NC2=O.
What is the InChIKey of (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?
The InChIKey is SCGUHDRBLOOLMO-GQKWOBABSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-30-19-9-10-20-22(14-19)31-25(27-24(20)29)15-17-7-8-18(25)13-21(17)23(28)26-12-11-16-5-3-2-4-6-16/h2-6,9-10,14,17-18,21H,7-8,11-13,15H2,1H3,(H,26,28)(H,27,29)/t17-,18+,21-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124803712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).