(4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C25H21ClFN5O4 — CID 169109270

About (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 169109270) has the molecular formula C25H21ClFN5O4 and a molecular weight of 509.93 g/mol. Its IUPAC name is (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

• Compound Name: (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 169109270
• Molecular Formula: C25H21ClFN5O4
• Molecular Weight: 509.93 g/mol
• Exact Mass: 509.13
• IUPAC Name: (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• SMILES: O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3cnn(Cc4ccc5c(c4)CNC5=O)c3)C2)O1
• InChI: InChI=1S/C25H21ClFN5O4/c26-18-4-5-19-20(21(18)27)25(36-24(35)30-19)6-1-7-31(13-25)23(34)16-10-29-32(12-16)11-14-2-3-17-15(8-14)9-28-22(17)33/h2-5,8,10,12H,1,6-7,9,11,13H2,(H,28,33)(H,30,35)/t25-/m0/s1
• InChIKey: GWYAOYJOWSEGCN-VWLOTQADSA-N
• XLogP: 3.66
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.93
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The IUPAC name of (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 169109270) is (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

What is the SMILES notation for (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The canonical SMILES for (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3cnn(Cc4ccc5c(c4)CNC5=O)c3)C2)O1.

What is the InChIKey of (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The InChIKey is GWYAOYJOWSEGCN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21ClFN5O4/c26-18-4-5-19-20(21(18)27)25(36-24(35)30-19)6-1-7-31(13-25)23(34)16-10-29-32(12-16)11-14-2-3-17-15(8-14)9-28-22(17)33/h2-5,8,10,12H,1,6-7,9,11,13H2,(H,28,33)(H,30,35)/t25-/m0/s1.

What are the key properties of (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

(4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 509.93 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 169109270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).