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

C22H19ClFN5O3 — CID 163370625

IUPAC(4R)-1'-(5-amino-1-phenylpyrazole-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)cnn1-c1ccccc1
InChIInChI=1S/C22H19ClFN5O3/c23-15-7-8-16-17(18(15)24)22(32-21(31)27-16)9-4-10-28(12-22)20(30)14-11-26-29(19(14)25)13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12,25H2,(H,27,31)/t22-/m0/s1
InChIKeyUIAVIEYDGWFKJG-QFIPXVFZSA-N
MW455.88 g/mol
LogP3.94
Rot. Bonds2

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

(4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370625) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is (4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370625
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC Name(4R)-1'-(5-amino-1-phenylpyrazole-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)cnn1-c1ccccc1
InChIInChI=1S/C22H19ClFN5O3/c23-15-7-8-16-17(18(15)24)22(32-21(31)27-16)9-4-10-28(12-22)20(30)14-11-26-29(19(14)25)13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12,25H2,(H,27,31)/t22-/m0/s1
InChIKeyUIAVIEYDGWFKJG-QFIPXVFZSA-N
XLogP3.94
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 167080905
CID 167080905
CID 163370596
CID 163370596
CID 163370643
CID 163370643
CID 163370695
CID 163370695
CID 167080903
CID 167080903
CID 168272570
CID 168272570
CID 165133706
CID 165133706
CID 165133722
CID 165133722
CID 171352516
CID 171352516
CID 171355511
CID 171355511
CID 163370601
CID 163370601
CID 163370687
CID 163370687

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370625) is (4R)-1'-(5-amino-1-phenylpyrazole-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-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-(5-amino-1-phenylpyrazole-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)cnn1-c1ccccc1.
What is the InChIKey of (4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is UIAVIEYDGWFKJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c23-15-7-8-16-17(18(15)24)22(32-21(31)27-16)9-4-10-28(12-22)20(30)14-11-26-29(19(14)25)13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12,25H2,(H,27,31)/t22-/m0/s1.
What are the key properties of (4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 455.88 g/mol, XLogP of 3.94, 2 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-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).