[4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid

C30H25ClFN5O6 — CID 126568018

About [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid

[4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid (PubChem CID 126568018) has the molecular formula C30H25ClFN5O6 and a molecular weight of 606.01 g/mol. Its IUPAC name is [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid
• PubChem CID: 126568018
• Molecular Formula: C30H25ClFN5O6
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.15
• IUPAC Name: [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(-c2nnc(C(Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)o2)cc1
• InChI: InChI=1S/C30H25ClFN5O6/c31-21-11-12-22-23(24(21)32)30(43-29(41)34-22)13-4-14-37(16-30)27(38)20(15-17-5-2-1-3-6-17)26-36-35-25(42-26)18-7-9-19(10-8-18)33-28(39)40/h1-3,5-12,20,33H,4,13-16H2,(H,34,41)(H,39,40)/t20?,30-/m0/s1
• InChIKey: FRAPFCKWHOOXGV-QOWRFBDLSA-N
• XLogP: 6.03
• TPSA: 146.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid?

The IUPAC name of [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid (CID 126568018) is [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2nnc(C(Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)o2)cc1.

What is the InChIKey of [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid?

The InChIKey is FRAPFCKWHOOXGV-QOWRFBDLSA-N. The full InChI is InChI=1S/C30H25ClFN5O6/c31-21-11-12-22-23(24(21)32)30(43-29(41)34-22)13-4-14-37(16-30)27(38)20(15-17-5-2-1-3-6-17)26-36-35-25(42-26)18-7-9-19(10-8-18)33-28(39)40/h1-3,5-12,20,33H,4,13-16H2,(H,34,41)(H,39,40)/t20?,30-/m0/s1.

What are the key properties of [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid?

[4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid has a molecular weight of 606.01 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 126568018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).