(2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride

C12H12ClF2N3O3 — CID 171550038

IUPAC(2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1C[C@]2(CN1)Oc1cc(F)cc(F)c1NC2=O
InChIInChI=1S/C12H11F2N3O3.ClH/c13-5-1-6(14)9-8(2-5)20-12(11(19)17-9)3-7(10(15)18)16-4-12;/h1-2,7,16H,3-4H2,(H2,15,18)(H,17,19);1H/t7-,12+;/m0./s1
InChIKeyLYPPIFNYARQAEE-OGGLPTJSSA-N
MW319.70 g/mol
LogP0.30
Rot. Bonds1

About (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride

(2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride (PubChem CID 171550038) has the molecular formula C12H12ClF2N3O3 and a molecular weight of 319.70 g/mol. Its IUPAC name is (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride
PubChem CID171550038
Molecular FormulaC12H12ClF2N3O3
Molecular Weight319.70 g/mol
Exact Mass319.05
IUPAC Name(2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1C[C@]2(CN1)Oc1cc(F)cc(F)c1NC2=O
InChIInChI=1S/C12H11F2N3O3.ClH/c13-5-1-6(14)9-8(2-5)20-12(11(19)17-9)3-7(10(15)18)16-4-12;/h1-2,7,16H,3-4H2,(H2,15,18)(H,17,19);1H/t7-,12+;/m0./s1
InChIKeyLYPPIFNYARQAEE-OGGLPTJSSA-N
XLogP0.30
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride?
The IUPAC name of (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride (CID 171550038) is (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride.
What is the SMILES notation for (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride?
The canonical SMILES for (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride is Cl.NC(=O)[C@@H]1C[C@]2(CN1)Oc1cc(F)cc(F)c1NC2=O.
What is the InChIKey of (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride?
The InChIKey is LYPPIFNYARQAEE-OGGLPTJSSA-N. The full InChI is InChI=1S/C12H11F2N3O3.ClH/c13-5-1-6(14)9-8(2-5)20-12(11(19)17-9)3-7(10(15)18)16-4-12;/h1-2,7,16H,3-4H2,(H2,15,18)(H,17,19);1H/t7-,12+;/m0./s1.
What are the key properties of (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride?
(2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride has a molecular weight of 319.70 g/mol, XLogP of 0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2'S)-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;hydrochloride is sourced from PubChem (CID 171550038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).