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

C23H20ClF2N5O3 — CID 166086623

IUPAC(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C23H20ClF2N5O3/c24-15-6-7-16-20(21(15)26)23(34-22(33)28-16)8-1-9-30(12-23)19(32)11-31-18(27)10-17(29-31)13-2-4-14(25)5-3-13/h2-7,10H,1,8-9,11-12,27H2,(H,28,33)/t23-/m0/s1
InChIKeyCJBKCPCEEYYCCU-QHCPKHFHSA-N
MW487.89 g/mol
LogP4.14
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'-piperidine]-2-one

(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 166086623) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 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'-piperidine]-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'-piperidine]-2-one
PubChem CID166086623
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC Name(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C23H20ClF2N5O3/c24-15-6-7-16-20(21(15)26)23(34-22(33)28-16)8-1-9-30(12-23)19(32)11-31-18(27)10-17(29-31)13-2-4-14(25)5-3-13/h2-7,10H,1,8-9,11-12,27H2,(H,28,33)/t23-/m0/s1
InChIKeyCJBKCPCEEYYCCU-QHCPKHFHSA-N
XLogP4.14
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.14
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'-piperidine]-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'-piperidine]-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'-piperidine]-2-one (CID 166086623) is (4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCC[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'-piperidine]-2-one?
The InChIKey is CJBKCPCEEYYCCU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c24-15-6-7-16-20(21(15)26)23(34-22(33)28-16)8-1-9-30(12-23)19(32)11-31-18(27)10-17(29-31)13-2-4-14(25)5-3-13/h2-7,10H,1,8-9,11-12,27H2,(H,28,33)/t23-/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'-piperidine]-2-one?
(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 487.89 g/mol, XLogP of 4.14, 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'-piperidine]-2-one is sourced from PubChem (CID 166086623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).