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

C23H26N2O4 — CID 124944066

IUPAC(1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3O2)o1
InChIInChI=1S/C23H26N2O4/c1-14-7-8-16(28-14)12-24-21(27)18-11-15-9-10-22(18,2)13-23(15)25-20(26)17-5-3-4-6-19(17)29-23/h3-8,15,18H,9-13H2,1-2H3,(H,24,27)(H,25,26)/t15-,18-,22+,23-/m1/s1
InChIKeyBHBTVKSATJLZAR-OIBKDOCCSA-N
MW394.47 g/mol
LogP3.55
Rot. Bonds3

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

(1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124944066) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-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)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124944066
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3O2)o1
InChIInChI=1S/C23H26N2O4/c1-14-7-8-16(28-14)12-24-21(27)18-11-15-9-10-22(18,2)13-23(15)25-20(26)17-5-3-4-6-19(17)29-23/h3-8,15,18H,9-13H2,1-2H3,(H,24,27)(H,25,26)/t15-,18-,22+,23-/m1/s1
InChIKeyBHBTVKSATJLZAR-OIBKDOCCSA-N
XLogP3.55
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)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,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-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)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124944066) is (1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-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)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-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)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is Cc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3O2)o1.
What is the InChIKey of (1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is BHBTVKSATJLZAR-OIBKDOCCSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-7-8-16(28-14)12-24-21(27)18-11-15-9-10-22(18,2)13-23(15)25-20(26)17-5-3-4-6-19(17)29-23/h3-8,15,18H,9-13H2,1-2H3,(H,24,27)(H,25,26)/t15-,18-,22+,23-/m1/s1.
What are the key properties of (1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124944066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).