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

C22H18ClF2N5O3 — CID 166086635

IUPAC(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C22H18ClF2N5O3/c23-14-5-6-15-19(20(14)25)22(33-21(32)27-15)7-8-29(11-22)18(31)10-30-17(26)9-16(28-30)12-1-3-13(24)4-2-12/h1-6,9H,7-8,10-11,26H2,(H,27,32)/t22-/m0/s1
InChIKeyJAAUXFWILFSHKL-QFIPXVFZSA-N
MW473.87 g/mol
LogP3.75
Rot. Bonds3

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

(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086635) has the molecular formula C22H18ClF2N5O3 and a molecular weight of 473.87 g/mol. Its IUPAC name is (4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID166086635
Molecular FormulaC22H18ClF2N5O3
Molecular Weight473.87 g/mol
Exact Mass473.11
IUPAC Name(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C22H18ClF2N5O3/c23-14-5-6-15-19(20(14)25)22(33-21(32)27-15)7-8-29(11-22)18(31)10-30-17(26)9-16(28-30)12-1-3-13(24)4-2-12/h1-6,9H,7-8,10-11,26H2,(H,27,32)/t22-/m0/s1
InChIKeyJAAUXFWILFSHKL-QFIPXVFZSA-N
XLogP3.75
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086635) is (4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is Nc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of (4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is JAAUXFWILFSHKL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3/c23-14-5-6-15-19(20(14)25)22(33-21(32)27-15)7-8-29(11-22)18(31)10-30-17(26)9-16(28-30)12-1-3-13(24)4-2-12/h1-6,9H,7-8,10-11,26H2,(H,27,32)/t22-/m0/s1.
What are the key properties of (4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 473.87 g/mol, XLogP of 3.75, 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-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).