methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate

C30H28ClFN4O6 — CID 140772947

About methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 140772947) has the molecular formula C30H28ClFN4O6 and a molecular weight of 595.03 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 140772947
• Molecular Formula: C30H28ClFN4O6
• Molecular Weight: 595.03 g/mol
• Exact Mass: 594.17
• IUPAC Name: methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2c(F)cc(Cl)cc23)cc1
• InChI: InChI=1S/C30H28ClFN4O6/c1-41-28(39)33-21-10-8-19(9-11-21)26(37)34-24(14-18-6-3-2-4-7-18)27(38)36-13-5-12-30(17-36)22-15-20(31)16-23(32)25(22)35-29(40)42-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t24-,30-/m0/s1
• InChIKey: FFLJIXKNTBTHJG-NGQVCNFZSA-N
• XLogP: 5.08
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.03
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate (CID 140772947) is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2c(F)cc(Cl)cc23)cc1.

What is the InChIKey of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is FFLJIXKNTBTHJG-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H28ClFN4O6/c1-41-28(39)33-21-10-8-19(9-11-21)26(37)34-24(14-18-6-3-2-4-7-18)27(38)36-13-5-12-30(17-36)22-15-20(31)16-23(32)25(22)35-29(40)42-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t24-,30-/m0/s1.

What are the key properties of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?

methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 595.03 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 140772947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).