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

C23H21ClFN5O3 — CID 166086698

IUPAC(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1cc(-c2ccccc2)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C23H21ClFN5O3/c24-15-7-8-16-20(21(15)25)23(33-22(32)27-16)9-4-10-29(13-23)19(31)12-30-18(26)11-17(28-30)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,27,32)/t23-/m0/s1
InChIKeyYEZJRLPHDATGHT-QHCPKHFHSA-N
MW469.90 g/mol
LogP4.00
Rot. Bonds3

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

(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 166086698) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 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'-piperidine]-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'-piperidine]-2-one
PubChem CID166086698
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1cc(-c2ccccc2)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C23H21ClFN5O3/c24-15-7-8-16-20(21(15)25)23(33-22(32)27-16)9-4-10-29(13-23)19(31)12-30-18(26)11-17(28-30)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,27,32)/t23-/m0/s1
InChIKeyYEZJRLPHDATGHT-QHCPKHFHSA-N
XLogP4.00
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-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-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-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'-piperidine]-2-one (CID 166086698) is (4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-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'-piperidine]-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'-piperidine]-2-one is Nc1cc(-c2ccccc2)nn1CC(=O)N1CCC[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'-piperidine]-2-one?
The InChIKey is YEZJRLPHDATGHT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c24-15-7-8-16-20(21(15)25)23(33-22(32)27-16)9-4-10-29(13-23)19(31)12-30-18(26)11-17(28-30)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,27,32)/t23-/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'-piperidine]-2-one?
(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 469.90 g/mol, XLogP of 4.00, 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'-piperidine]-2-one is sourced from PubChem (CID 166086698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).