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

C23H23FN2O3 — CID 95800422

IUPAC(1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@]2(C[C@H]3CC[C@@H]2C[C@@H]3C(=O)NCc2ccc(F)cc2)Oc2ccccc21
InChIInChI=1S/C23H23FN2O3/c24-17-9-5-14(6-10-17)13-25-21(27)19-11-16-8-7-15(19)12-23(16)26-22(28)18-3-1-2-4-20(18)29-23/h1-6,9-10,15-16,19H,7-8,11-13H2,(H,25,27)(H,26,28)/t15-,16-,19+,23-/m1/s1
InChIKeyDWMUTIJISNLWNC-ZAEZVXHUSA-N
MW394.45 g/mol
LogP3.40
Rot. Bonds3

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

(1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 95800422) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID95800422
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name(1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@]2(C[C@H]3CC[C@@H]2C[C@@H]3C(=O)NCc2ccc(F)cc2)Oc2ccccc21
InChIInChI=1S/C23H23FN2O3/c24-17-9-5-14(6-10-17)13-25-21(27)19-11-16-8-7-15(19)12-23(16)26-22(28)18-3-1-2-4-20(18)29-23/h1-6,9-10,15-16,19H,7-8,11-13H2,(H,25,27)(H,26,28)/t15-,16-,19+,23-/m1/s1
InChIKeyDWMUTIJISNLWNC-ZAEZVXHUSA-N
XLogP3.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)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'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 95800422) is (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is O=C1N[C@]2(C[C@H]3CC[C@@H]2C[C@@H]3C(=O)NCc2ccc(F)cc2)Oc2ccccc21.
What is the InChIKey of (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is DWMUTIJISNLWNC-ZAEZVXHUSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-17-9-5-14(6-10-17)13-25-21(27)19-11-16-8-7-15(19)12-23(16)26-22(28)18-3-1-2-4-20(18)29-23/h1-6,9-10,15-16,19H,7-8,11-13H2,(H,25,27)(H,26,28)/t15-,16-,19+,23-/m1/s1.
What are the key properties of (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'S,4'R)-N-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 95800422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).