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

C26H24ClF2N5O3 — CID 163370580

IUPAC(4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C26H24ClF2N5O3/c27-18-7-8-19-20(21(18)29)26(37-24(36)32-19)11-2-12-33(14-26)23(35)17-13-31-34(22(17)30)25(9-1-10-25)15-3-5-16(28)6-4-15/h3-8,13H,1-2,9-12,14,30H2,(H,32,36)/t26-/m0/s1
InChIKeyLWPBIFRVGPJIKK-SANMLTNESA-N
MW527.96 g/mol
LogP5.02
Rot. Bonds3

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

(4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370580) has the molecular formula C26H24ClF2N5O3 and a molecular weight of 527.96 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370580
Molecular FormulaC26H24ClF2N5O3
Molecular Weight527.96 g/mol
Exact Mass527.15
IUPAC Name(4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C26H24ClF2N5O3/c27-18-7-8-19-20(21(18)29)26(37-24(36)32-19)11-2-12-33(14-26)23(35)17-13-31-34(22(17)30)25(9-1-10-25)15-3-5-16(28)6-4-15/h3-8,13H,1-2,9-12,14,30H2,(H,32,36)/t26-/m0/s1
InChIKeyLWPBIFRVGPJIKK-SANMLTNESA-N
XLogP5.02
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-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'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370580) is (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1C1(c2ccc(F)cc2)CCC1.
What is the InChIKey of (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is LWPBIFRVGPJIKK-SANMLTNESA-N. The full InChI is InChI=1S/C26H24ClF2N5O3/c27-18-7-8-19-20(21(18)29)26(37-24(36)32-19)11-2-12-33(14-26)23(35)17-13-31-34(22(17)30)25(9-1-10-25)15-3-5-16(28)6-4-15/h3-8,13H,1-2,9-12,14,30H2,(H,32,36)/t26-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 527.96 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[5-amino-1-[1-(4-fluorophenyl)cyclobutyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).