[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid

C24H22ClF3N4O6 — CID 118472440

About [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 118472440) has the molecular formula C24H22ClF3N4O6 and a molecular weight of 554.91 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid
• PubChem CID: 118472440
• Molecular Formula: C24H22ClF3N4O6
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.12
• IUPAC Name: [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(C(=O)N[C@@H](CC(F)F)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(Cl)c3F)cc1
• InChI: InChI=1S/C24H22ClF3N4O6/c25-14-6-7-16-18(19(14)28)24(8-1-9-29-11-24)38-23(37)32(16)21(34)15(10-17(26)27)31-20(33)12-2-4-13(5-3-12)30-22(35)36/h2-7,15,17,29-30H,1,8-11H2,(H,31,33)(H,35,36)/t15-,24-/m0/s1
• InChIKey: UKZXYNFAMLRTEB-OWJWWREXSA-N
• XLogP: 4.08
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid?

The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid (CID 118472440) is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid.

What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid?

The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(=O)N[C@@H](CC(F)F)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(Cl)c3F)cc1.

What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid?

The InChIKey is UKZXYNFAMLRTEB-OWJWWREXSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6/c25-14-6-7-16-18(19(14)28)24(8-1-9-29-11-24)38-23(37)32(16)21(34)15(10-17(26)27)31-20(33)12-2-4-13(5-3-12)30-22(35)36/h2-7,15,17,29-30H,1,8-11H2,(H,31,33)(H,35,36)/t15-,24-/m0/s1.

What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid?

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid has a molecular weight of 554.91 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 118472440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).