1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone

C15H20F3N3O2 — CID 87252843

IUPAC1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C15H20F3N3O2/c1-8-6-21(13(23)15(16,17)18)14(2-3-14)7-20(8)12(22)11-5-9-4-10(9)19-11/h8-11,19H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyPHFHAKWTZVBMHT-ZDCRXTMVSA-N
MW331.34 g/mol
LogP0.89
Rot. Bonds1

About 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone

1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (PubChem CID 87252843) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
PubChem CID87252843
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C15H20F3N3O2/c1-8-6-21(13(23)15(16,17)18)14(2-3-14)7-20(8)12(22)11-5-9-4-10(9)19-11/h8-11,19H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyPHFHAKWTZVBMHT-ZDCRXTMVSA-N
XLogP0.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (CID 87252843) is 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is C[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2N1.
What is the InChIKey of 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is PHFHAKWTZVBMHT-ZDCRXTMVSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-8-6-21(13(23)15(16,17)18)14(2-3-14)7-20(8)12(22)11-5-9-4-10(9)19-11/h8-11,19H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 331.34 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87252843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).