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

C32H31FN4O6 — CID 118469899

IUPAC[4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(C2CC2)c3F)cc1
InChIInChI=1S/C32H31FN4O6/c33-27-23(20-7-8-20)13-14-25-26(27)32(15-4-16-34-18-32)43-31(42)37(25)29(39)24(17-19-5-2-1-3-6-19)36-28(38)21-9-11-22(12-10-21)35-30(40)41/h1-3,5-6,9-14,20,24,34-35H,4,7-8,15-18H2,(H,36,38)(H,40,41)/t24-,32-/m0/s1
InChIKeyKCYZHIHDZGAJCI-BNHRFMORSA-N
MW586.62 g/mol
LogP4.90
Rot. Bonds7

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

[4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 118469899) has the molecular formula C32H31FN4O6 and a molecular weight of 586.62 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
PubChem CID118469899
Molecular FormulaC32H31FN4O6
Molecular Weight586.62 g/mol
Exact Mass586.22
IUPAC Name[4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(C2CC2)c3F)cc1
InChIInChI=1S/C32H31FN4O6/c33-27-23(20-7-8-20)13-14-25-26(27)32(15-4-16-34-18-32)43-31(42)37(25)29(39)24(17-19-5-2-1-3-6-19)36-28(38)21-9-11-22(12-10-21)35-30(40)41/h1-3,5-6,9-14,20,24,34-35H,4,7-8,15-18H2,(H,36,38)(H,40,41)/t24-,32-/m0/s1
InChIKeyKCYZHIHDZGAJCI-BNHRFMORSA-N
XLogP4.90
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid?
The IUPAC name of [4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid (CID 118469899) is [4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[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-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[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)N[C@@H](Cc2ccccc2)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(C2CC2)c3F)cc1.
What is the InChIKey of [4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid?
The InChIKey is KCYZHIHDZGAJCI-BNHRFMORSA-N. The full InChI is InChI=1S/C32H31FN4O6/c33-27-23(20-7-8-20)13-14-25-26(27)32(15-4-16-34-18-32)43-31(42)37(25)29(39)24(17-19-5-2-1-3-6-19)36-28(38)21-9-11-22(12-10-21)35-30(40)41/h1-3,5-6,9-14,20,24,34-35H,4,7-8,15-18H2,(H,36,38)(H,40,41)/t24-,32-/m0/s1.
What are the key properties of [4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid?
[4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[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 4.90, 7 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-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 118469899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).