(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

C23H26N2O5 — CID 98069936

IUPAC(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
SMILESCOc1ccc2c(c1)O[C@@]1(C[C@@H]3CC[C@@H]1C[C@@H]3C(=O)NCCc1ccco1)NC2=O
InChIInChI=1S/C23H26N2O5/c1-28-17-6-7-18-20(12-17)30-23(25-22(18)27)13-14-4-5-15(23)11-19(14)21(26)24-9-8-16-3-2-10-29-16/h2-3,6-7,10,12,14-15,19H,4-5,8-9,11,13H2,1H3,(H,24,26)(H,25,27)/t14-,15+,19-,23+/m0/s1
InChIKeyPYEHXLZBNBHABN-YWUSGSKHSA-N
MW410.47 g/mol
LogP2.90
Rot. Bonds5

About (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

(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 (PubChem CID 98069936) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98069936
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(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
SMILESCOc1ccc2c(c1)O[C@@]1(C[C@@H]3CC[C@@H]1C[C@@H]3C(=O)NCCc1ccco1)NC2=O
InChIInChI=1S/C23H26N2O5/c1-28-17-6-7-18-20(12-17)30-23(25-22(18)27)13-14-4-5-15(23)11-19(14)21(26)24-9-8-16-3-2-10-29-16/h2-3,6-7,10,12,14-15,19H,4-5,8-9,11,13H2,1H3,(H,24,26)(H,25,27)/t14-,15+,19-,23+/m0/s1
InChIKeyPYEHXLZBNBHABN-YWUSGSKHSA-N
XLogP2.90
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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,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'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
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'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-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)-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'R)-7-methoxy-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800562

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)O[C@@]1(C[C@@H]3CC[C@@H]1C[C@@H]3C(=O)NCCc1ccco1)NC2=O.
What is the InChIKey of (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?
The InChIKey is PYEHXLZBNBHABN-YWUSGSKHSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-28-17-6-7-18-20(12-17)30-23(25-22(18)27)13-14-4-5-15(23)11-19(14)21(26)24-9-8-16-3-2-10-29-16/h2-3,6-7,10,12,14-15,19H,4-5,8-9,11,13H2,1H3,(H,24,26)(H,25,27)/t14-,15+,19-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98069936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).