(1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C23H33N3O3 — CID 124911699

IUPAC(1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C23H33N3O3/c1-4-26(5-2)13-12-24-21(28)18-14-16-10-11-22(18,3)15-23(16)25-20(27)17-8-6-7-9-19(17)29-23/h6-9,16,18H,4-5,10-15H2,1-3H3,(H,24,28)(H,25,27)/t16-,18+,22+,23+/m1/s1
InChIKeySBJVCDHWJCQQIQ-YAPKBZITSA-N
MW399.54 g/mol
LogP2.79
Rot. Bonds6

About (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124911699) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124911699
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C23H33N3O3/c1-4-26(5-2)13-12-24-21(28)18-14-16-10-11-22(18,3)15-23(16)25-20(27)17-8-6-7-9-19(17)29-23/h6-9,16,18H,4-5,10-15H2,1-3H3,(H,24,28)(H,25,27)/t16-,18+,22+,23+/m1/s1
InChIKeySBJVCDHWJCQQIQ-YAPKBZITSA-N
XLogP2.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124911699) is (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is CCN(CC)CCNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1.
What is the InChIKey of (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is SBJVCDHWJCQQIQ-YAPKBZITSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-4-26(5-2)13-12-24-21(28)18-14-16-10-11-22(18,3)15-23(16)25-20(27)17-8-6-7-9-19(17)29-23/h6-9,16,18H,4-5,10-15H2,1-3H3,(H,24,28)(H,25,27)/t16-,18+,22+,23+/m1/s1.
What are the key properties of (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124911699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).