(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

C22H19ClFN5O3 — CID 166086634

IUPAC(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2ccccc2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C22H19ClFN5O3/c23-14-6-7-15-19(20(14)24)22(32-21(31)26-15)8-9-28(12-22)18(30)11-29-17(25)10-16(27-29)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,25H2,(H,26,31)/t22-/m0/s1
InChIKeyYKCPCEDBFJGEIH-QFIPXVFZSA-N
MW455.88 g/mol
LogP3.61
Rot. Bonds3

About (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086634) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID166086634
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC Name(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2ccccc2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C22H19ClFN5O3/c23-14-6-7-15-19(20(14)24)22(32-21(31)26-15)8-9-28(12-22)18(30)11-29-17(25)10-16(27-29)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,25H2,(H,26,31)/t22-/m0/s1
InChIKeyYKCPCEDBFJGEIH-QFIPXVFZSA-N
XLogP3.61
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The IUPAC name of (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086634) is (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.
What is the SMILES notation for (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The canonical SMILES for (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is Nc1cc(-c2ccccc2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is YKCPCEDBFJGEIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c23-14-6-7-15-19(20(14)24)22(32-21(31)26-15)8-9-28(12-22)18(30)11-29-17(25)10-16(27-29)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,25H2,(H,26,31)/t22-/m0/s1.
What are the key properties of (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 455.88 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).