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

C32H31FN4O6 — CID 155044938

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

[4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 155044938) has the molecular formula C32H31FN4O6 and a molecular weight of 586.62 g/mol. Its IUPAC name is [4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
• PubChem CID: 155044938
• Molecular Formula: C32H31FN4O6
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.22
• IUPAC Name: [4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(C4CC4)c(F)c23)cc1
• InChI: InChI=1S/C32H31FN4O6/c33-27-23(20-7-8-20)13-14-24-26(27)32(43-31(42)36-24)15-4-16-37(18-32)29(39)25(17-19-5-2-1-3-6-19)35-28(38)21-9-11-22(12-10-21)34-30(40)41/h1-3,5-6,9-14,20,25,34H,4,7-8,15-18H2,(H,35,38)(H,36,42)(H,40,41)/t25?,32-/m0/s1
• InChIKey: NGXZMHBIORLPIA-WYYRYWFOSA-N
• XLogP: 5.21
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid (CID 155044938) is [4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid.

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

The canonical SMILES for [4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(C4CC4)c(F)c23)cc1.

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

The InChIKey is NGXZMHBIORLPIA-WYYRYWFOSA-N. The full InChI is InChI=1S/C32H31FN4O6/c33-27-23(20-7-8-20)13-14-24-26(27)32(43-31(42)36-24)15-4-16-37(18-32)29(39)25(17-19-5-2-1-3-6-19)35-28(38)21-9-11-22(12-10-21)34-30(40)41/h1-3,5-6,9-14,20,25,34H,4,7-8,15-18H2,(H,35,38)(H,36,42)(H,40,41)/t25?,32-/m0/s1.

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

[4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid has a molecular weight of 586.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 155044938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).