[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone

C20H32F2N2O3 — CID 123256884

IUPAC[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3)C1
InChIInChI=1S/C20H32F2N2O3/c1-26-17-12-27-5-3-14(17)6-13-2-4-20(8-13,9-18(21)22)19(25)24-11-15-7-16(24)10-23-15/h13-18,23H,2-12H2,1H3/t13-,14+,15-,16-,17+,20-/m0/s1
InChIKeyYFLYETZNAVXVOY-ZYABLZSBSA-N
MW386.48 g/mol
LogP2.44
Rot. Bonds6

About [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone

[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone (PubChem CID 123256884) has the molecular formula C20H32F2N2O3 and a molecular weight of 386.48 g/mol. Its IUPAC name is [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone
PubChem CID123256884
Molecular FormulaC20H32F2N2O3
Molecular Weight386.48 g/mol
Exact Mass386.24
IUPAC Name[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3)C1
InChIInChI=1S/C20H32F2N2O3/c1-26-17-12-27-5-3-14(17)6-13-2-4-20(8-13,9-18(21)22)19(25)24-11-15-7-16(24)10-23-15/h13-18,23H,2-12H2,1H3/t13-,14+,15-,16-,17+,20-/m0/s1
InChIKeyYFLYETZNAVXVOY-ZYABLZSBSA-N
XLogP2.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone?
The IUPAC name of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone (CID 123256884) is [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone.
What is the SMILES notation for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone?
The canonical SMILES for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3)C1.
What is the InChIKey of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone?
The InChIKey is YFLYETZNAVXVOY-ZYABLZSBSA-N. The full InChI is InChI=1S/C20H32F2N2O3/c1-26-17-12-27-5-3-14(17)6-13-2-4-20(8-13,9-18(21)22)19(25)24-11-15-7-16(24)10-23-15/h13-18,23H,2-12H2,1H3/t13-,14+,15-,16-,17+,20-/m0/s1.
What are the key properties of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone?
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone has a molecular weight of 386.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone is sourced from PubChem (CID 123256884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).