(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

C20H26N2O4 — CID 95800562

IUPAC(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
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NC(C)C)NC2=O
InChIInChI=1S/C20H26N2O4/c1-11(2)21-18(23)16-8-13-5-4-12(16)10-20(13)22-19(24)15-7-6-14(25-3)9-17(15)26-20/h6-7,9,11-13,16H,4-5,8,10H2,1-3H3,(H,21,23)(H,22,24)/t12-,13-,16+,20+/m1/s1
InChIKeyFLWPITKDAWGKND-CJOHGPIESA-N
MW358.44 g/mol
LogP2.47
Rot. Bonds3

About (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

(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 (PubChem CID 95800562) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95800562
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(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
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NC(C)C)NC2=O
InChIInChI=1S/C20H26N2O4/c1-11(2)21-18(23)16-8-13-5-4-12(16)10-20(13)22-19(24)15-7-6-14(25-3)9-17(15)26-20/h6-7,9,11-13,16H,4-5,8,10H2,1-3H3,(H,21,23)(H,22,24)/t12-,13-,16+,20+/m1/s1
InChIKeyFLWPITKDAWGKND-CJOHGPIESA-N
XLogP2.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NC(C)C)NC2=O.
What is the InChIKey of (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?
The InChIKey is FLWPITKDAWGKND-CJOHGPIESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-11(2)21-18(23)16-8-13-5-4-12(16)10-20(13)22-19(24)15-7-6-14(25-3)9-17(15)26-20/h6-7,9,11-13,16H,4-5,8,10H2,1-3H3,(H,21,23)(H,22,24)/t12-,13-,16+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95800562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).