[(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

C28H40FN3O5 — CID 70957728

IUPAC[(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCC(C)OC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)O[C@@H]2CCOC2)c2ccc(F)cc23)C1
InChIInChI=1S/C28H40FN3O5/c1-19(2)36-26(33)30-21-5-3-4-6-22(16-21)31-12-10-28(11-13-31)18-32(25-8-7-20(29)15-24(25)28)27(34)37-23-9-14-35-17-23/h7-8,15,19,21-23H,3-6,9-14,16-18H2,1-2H3,(H,30,33)/t21?,22?,23-/m1/s1
InChIKeyDWNPMPOWNHWWIE-XPPIMPSXSA-N
MW517.64 g/mol
LogP4.74
Rot. Bonds4

About [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

[(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 70957728) has the molecular formula C28H40FN3O5 and a molecular weight of 517.64 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID70957728
Molecular FormulaC28H40FN3O5
Molecular Weight517.64 g/mol
Exact Mass517.30
IUPAC Name[(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCC(C)OC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)O[C@@H]2CCOC2)c2ccc(F)cc23)C1
InChIInChI=1S/C28H40FN3O5/c1-19(2)36-26(33)30-21-5-3-4-6-22(16-21)31-12-10-28(11-13-31)18-32(25-8-7-20(29)15-24(25)28)27(34)37-23-9-14-35-17-23/h7-8,15,19,21-23H,3-6,9-14,16-18H2,1-2H3,(H,30,33)/t21?,22?,23-/m1/s1
InChIKeyDWNPMPOWNHWWIE-XPPIMPSXSA-N
XLogP4.74
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 70957728) is [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is CC(C)OC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)O[C@@H]2CCOC2)c2ccc(F)cc23)C1.
What is the InChIKey of [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is DWNPMPOWNHWWIE-XPPIMPSXSA-N. The full InChI is InChI=1S/C28H40FN3O5/c1-19(2)36-26(33)30-21-5-3-4-6-22(16-21)31-12-10-28(11-13-31)18-32(25-8-7-20(29)15-24(25)28)27(34)37-23-9-14-35-17-23/h7-8,15,19,21-23H,3-6,9-14,16-18H2,1-2H3,(H,30,33)/t21?,22?,23-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
[(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 517.64 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 70957728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).