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

C23H21ClFN5O4 — CID 166086637

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

(4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086637) has the molecular formula C23H21ClFN5O4 and a molecular weight of 485.90 g/mol. Its IUPAC name is (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
• PubChem CID: 166086637
• Molecular Formula: C23H21ClFN5O4
• Molecular Weight: 485.90 g/mol
• Exact Mass: 485.13
• IUPAC Name: (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
• SMILES: COc1ccccc1-c1cc(N)n(CC(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)n1
• InChI: InChI=1S/C23H21ClFN5O4/c1-33-17-5-3-2-4-13(17)16-10-18(26)30(28-16)11-19(31)29-9-8-23(12-29)20-15(27-22(32)34-23)7-6-14(24)21(20)25/h2-7,10H,8-9,11-12,26H2,1H3,(H,27,32)/t23-/m0/s1
• InChIKey: WPRQWJZNVFRRSE-QHCPKHFHSA-N
• XLogP: 3.62
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.90
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The IUPAC name of (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086637) is (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

What is the SMILES notation for (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The canonical SMILES for (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is COc1ccccc1-c1cc(N)n(CC(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)n1.

What is the InChIKey of (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The InChIKey is WPRQWJZNVFRRSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClFN5O4/c1-33-17-5-3-2-4-13(17)16-10-18(26)30(28-16)11-19(31)29-9-8-23(12-29)20-15(27-22(32)34-23)7-6-14(24)21(20)25/h2-7,10H,8-9,11-12,26H2,1H3,(H,27,32)/t23-/m0/s1.

What are the key properties of (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

(4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 485.90 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[2-[5-amino-3-(2-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).