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

C20H17ClFN7O3 — CID 166086622

IUPAC(4R)-1'-[2-(5-amino-3-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2cccnn2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C20H17ClFN7O3/c21-11-3-4-13-17(18(11)22)20(32-19(31)25-13)5-7-28(10-20)16(30)9-29-15(23)8-14(27-29)12-2-1-6-24-26-12/h1-4,6,8H,5,7,9-10,23H2,(H,25,31)/t20-/m0/s1
InChIKeyAWVVYEXMLUVZDH-FQEVSTJZSA-N
MW457.85 g/mol
LogP2.40
Rot. Bonds3

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

(4R)-1'-[2-(5-amino-3-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086622) has the molecular formula C20H17ClFN7O3 and a molecular weight of 457.85 g/mol. Its IUPAC name is (4R)-1'-[2-(5-amino-3-pyridazin-3-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-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID166086622
Molecular FormulaC20H17ClFN7O3
Molecular Weight457.85 g/mol
Exact Mass457.11
IUPAC Name(4R)-1'-[2-(5-amino-3-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2cccnn2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C20H17ClFN7O3/c21-11-3-4-13-17(18(11)22)20(32-19(31)25-13)5-7-28(10-20)16(30)9-29-15(23)8-14(27-29)12-2-1-6-24-26-12/h1-4,6,8H,5,7,9-10,23H2,(H,25,31)/t20-/m0/s1
InChIKeyAWVVYEXMLUVZDH-FQEVSTJZSA-N
XLogP2.40
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-(5-amino-3-pyridazin-3-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-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086622) is (4R)-1'-[2-(5-amino-3-pyridazin-3-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-pyridazin-3-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-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is Nc1cc(-c2cccnn2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of (4R)-1'-[2-(5-amino-3-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is AWVVYEXMLUVZDH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17ClFN7O3/c21-11-3-4-13-17(18(11)22)20(32-19(31)25-13)5-7-28(10-20)16(30)9-29-15(23)8-14(27-29)12-2-1-6-24-26-12/h1-4,6,8H,5,7,9-10,23H2,(H,25,31)/t20-/m0/s1.
What are the key properties of (4R)-1'-[2-(5-amino-3-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
(4R)-1'-[2-(5-amino-3-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 457.85 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[2-(5-amino-3-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).