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

C21H18ClFN6O3 — CID 166086621

IUPAC(4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2ccccn2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C21H18ClFN6O3/c22-12-4-5-14-18(19(12)23)21(32-20(31)26-14)6-8-28(11-21)17(30)10-29-16(24)9-15(27-29)13-3-1-2-7-25-13/h1-5,7,9H,6,8,10-11,24H2,(H,26,31)/t21-/m0/s1
InChIKeyRVVDIUOPUNSNRI-NRFANRHFSA-N
MW456.87 g/mol
LogP3.01
Rot. Bonds3

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

(4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086621) has the molecular formula C21H18ClFN6O3 and a molecular weight of 456.87 g/mol. Its IUPAC name is (4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-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-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID166086621
Molecular FormulaC21H18ClFN6O3
Molecular Weight456.87 g/mol
Exact Mass456.11
IUPAC Name(4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2ccccn2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C21H18ClFN6O3/c22-12-4-5-14-18(19(12)23)21(32-20(31)26-14)6-8-28(11-21)17(30)10-29-16(24)9-15(27-29)13-3-1-2-7-25-13/h1-5,7,9H,6,8,10-11,24H2,(H,26,31)/t21-/m0/s1
InChIKeyRVVDIUOPUNSNRI-NRFANRHFSA-N
XLogP3.01
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-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-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086621) is (4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-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-pyridin-2-ylpyrazol-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-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is Nc1cc(-c2ccccn2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of (4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is RVVDIUOPUNSNRI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18ClFN6O3/c22-12-4-5-14-18(19(12)23)21(32-20(31)26-14)6-8-28(11-21)17(30)10-29-16(24)9-15(27-29)13-3-1-2-7-25-13/h1-5,7,9H,6,8,10-11,24H2,(H,26,31)/t21-/m0/s1.
What are the key properties of (4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
(4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 456.87 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).