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

C23H20Cl2FN5O3 — CID 166086661

IUPAC(4R)-1'-[2-(5-amino-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(Cl)c(-c2ccccc2)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C23H20Cl2FN5O3/c24-14-7-8-15-17(19(14)26)23(34-22(33)28-15)9-4-10-30(12-23)16(32)11-31-21(27)18(25)20(29-31)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12,27H2,(H,28,33)/t23-/m0/s1
InChIKeyZTYBRCAKUBYJIR-QHCPKHFHSA-N
MW504.35 g/mol
LogP4.66
Rot. Bonds3

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

(4R)-1'-[2-(5-amino-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 166086661) has the molecular formula C23H20Cl2FN5O3 and a molecular weight of 504.35 g/mol. Its IUPAC name is (4R)-1'-[2-(5-amino-4-chloro-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-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID166086661
Molecular FormulaC23H20Cl2FN5O3
Molecular Weight504.35 g/mol
Exact Mass503.09
IUPAC Name(4R)-1'-[2-(5-amino-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(Cl)c(-c2ccccc2)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C23H20Cl2FN5O3/c24-14-7-8-15-17(19(14)26)23(34-22(33)28-15)9-4-10-30(12-23)16(32)11-31-21(27)18(25)20(29-31)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12,27H2,(H,28,33)/t23-/m0/s1
InChIKeyZTYBRCAKUBYJIR-QHCPKHFHSA-N
XLogP4.66
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4R)-1'-(5-amino-1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 167080905
(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370596
(4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370643
(4R)-1'-[5-amino-1-[1-(oxan-4-yl)propyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370695
(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 167080903
(4R)-1'-[5-amino-1-[(3-chlorophenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 168272570
(4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370625
(4R)-1'-[5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370687
(4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 171068632
US10093683, Example 135
CID 126568203
US10093683, Example 137
CID 126586032
(4R)-6-chloro-1-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[3,1-benzoxazine-4,3'-piperidine]-2-one
CID 118472065

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-(5-amino-4-chloro-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-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 166086661) is (4R)-1'-[2-(5-amino-4-chloro-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-4-chloro-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-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1c(Cl)c(-c2ccccc2)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of (4R)-1'-[2-(5-amino-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is ZTYBRCAKUBYJIR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O3/c24-14-7-8-15-17(19(14)26)23(34-22(33)28-15)9-4-10-30(12-23)16(32)11-31-21(27)18(25)20(29-31)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12,27H2,(H,28,33)/t23-/m0/s1.
What are the key properties of (4R)-1'-[2-(5-amino-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[2-(5-amino-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 504.35 g/mol, XLogP of 4.66, 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-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 166086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).