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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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).