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

C24H22Cl2FN5O4 — CID 163370622

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

(4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370622) has the molecular formula C24H22Cl2FN5O4 and a molecular weight of 534.38 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]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-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 163370622
• Molecular Formula: C24H22Cl2FN5O4
• Molecular Weight: 534.38 g/mol
• Exact Mass: 533.10
• IUPAC Name: (4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• SMILES: Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1CCOc1ccc(Cl)cc1
• InChI: InChI=1S/C24H22Cl2FN5O4/c25-14-2-4-15(5-3-14)35-11-10-32-21(28)16(12-29-32)22(33)31-9-1-8-24(13-31)19-18(30-23(34)36-24)7-6-17(26)20(19)27/h2-7,12H,1,8-11,13,28H2,(H,30,34)/t24-/m0/s1
• InChIKey: BEVPYSXTWMIPFF-DEOSSOPVSA-N
• XLogP: 4.68
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.38
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]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-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370622) is (4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]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-[2-(4-chlorophenoxy)ethyl]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-[2-(4-chlorophenoxy)ethyl]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)cnn1CCOc1ccc(Cl)cc1.

What is the InChIKey of (4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The InChIKey is BEVPYSXTWMIPFF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O4/c25-14-2-4-15(5-3-14)35-11-10-32-21(28)16(12-29-32)22(33)31-9-1-8-24(13-31)19-18(30-23(34)36-24)7-6-17(26)20(19)27/h2-7,12H,1,8-11,13,28H2,(H,30,34)/t24-/m0/s1.

What are the key properties of (4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

(4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 534.38 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).