2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate

C24H35FN2O3 — CID 70957544

IUPAC2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate
SMILESCC(C)COC(=O)NC1CCCCC(N2CCC3(CC2)COc2ccc(F)cc23)C1
InChIInChI=1S/C24H35FN2O3/c1-17(2)15-29-23(28)26-19-5-3-4-6-20(14-19)27-11-9-24(10-12-27)16-30-22-8-7-18(25)13-21(22)24/h7-8,13,17,19-20H,3-6,9-12,14-16H2,1-2H3,(H,26,28)
InChIKeyXXYOWXQTRIWYSU-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.64
Rot. Bonds4

About 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate

2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate (PubChem CID 70957544) has the molecular formula C24H35FN2O3 and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate
PubChem CID70957544
Molecular FormulaC24H35FN2O3
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate
SMILESCC(C)COC(=O)NC1CCCCC(N2CCC3(CC2)COc2ccc(F)cc23)C1
InChIInChI=1S/C24H35FN2O3/c1-17(2)15-29-23(28)26-19-5-3-4-6-20(14-19)27-11-9-24(10-12-27)16-30-22-8-7-18(25)13-21(22)24/h7-8,13,17,19-20H,3-6,9-12,14-16H2,1-2H3,(H,26,28)
InChIKeyXXYOWXQTRIWYSU-UHFFFAOYSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 70957630
ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
CID 70957679
2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433029
butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate
CID 159187900
ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
CID 70957649
[(3R)-oxolan-3-yl] 5-fluoro-1'-[3-(propan-2-yloxycarbonylamino)cycloheptyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 70957728
molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
CID 158162011
1'-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]
CID 59433857
[(3R)-oxolan-3-yl] N-[3-[1-(1,5-dimethylpyrazole-3-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
CID 70957661
CID 59528212
CID 59528212
2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 155864667
1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]
CID 58624058

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate (CID 70957544) is 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate is CC(C)COC(=O)NC1CCCCC(N2CCC3(CC2)COc2ccc(F)cc23)C1.
What is the InChIKey of 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate?
The InChIKey is XXYOWXQTRIWYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O3/c1-17(2)15-29-23(28)26-19-5-3-4-6-20(14-19)27-11-9-24(10-12-27)16-30-22-8-7-18(25)13-21(22)24/h7-8,13,17,19-20H,3-6,9-12,14-16H2,1-2H3,(H,26,28).
What are the key properties of 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate?
2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate has a molecular weight of 418.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)cycloheptyl]carbamate is sourced from PubChem (CID 70957544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).