(4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C23H20ClFN4O3 — CID 171068632

IUPAC(4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3cnn(Cc4ccccc4)c3)C2)O1
InChIInChI=1S/C23H20ClFN4O3/c24-17-7-8-18-19(20(17)25)23(32-22(31)27-18)9-4-10-28(14-23)21(30)16-11-26-29(13-16)12-15-5-2-1-3-6-15/h1-3,5-8,11,13H,4,9-10,12,14H2,(H,27,31)/t23-/m0/s1
InChIKeyRIFZPZCJVGZLLV-QHCPKHFHSA-N
MW454.89 g/mol
LogP4.42
Rot. Bonds3

About (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 171068632) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID171068632
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name(4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3cnn(Cc4ccccc4)c3)C2)O1
InChIInChI=1S/C23H20ClFN4O3/c24-17-7-8-18-19(20(17)25)23(32-22(31)27-18)9-4-10-28(14-23)21(30)16-11-26-29(13-16)12-15-5-2-1-3-6-15/h1-3,5-8,11,13H,4,9-10,12,14H2,(H,27,31)/t23-/m0/s1
InChIKeyRIFZPZCJVGZLLV-QHCPKHFHSA-N
XLogP4.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-1'-(1-benzylpyrazole-4-carbonyl)-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'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 171068632) is (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3cnn(Cc4ccccc4)c3)C2)O1.
What is the InChIKey of (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is RIFZPZCJVGZLLV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c24-17-7-8-18-19(20(17)25)23(32-22(31)27-18)9-4-10-28(14-23)21(30)16-11-26-29(13-16)12-15-5-2-1-3-6-15/h1-3,5-8,11,13H,4,9-10,12,14H2,(H,27,31)/t23-/m0/s1.
What are the key properties of (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 454.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 171068632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).