2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one

C21H23F3N2O3 — CID 156825643

IUPAC2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CC(C(=O)N3CC[C@]4(c5cccc(OC(F)(F)F)c5)CC4C3)C2)N1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)29-16-3-1-2-14(8-16)20-6-7-26(12-15(20)11-20)18(28)13-9-19(10-13)5-4-17(27)25-19/h1-3,8,13,15H,4-7,9-12H2,(H,25,27)/t13?,15?,19?,20-/m1/s1
InChIKeyIPZGQJCIRIGSMM-FWZCIIIESA-N
MW408.42 g/mol
LogP3.13
Rot. Bonds3

About 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one

2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one (PubChem CID 156825643) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
PubChem CID156825643
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CC(C(=O)N3CC[C@]4(c5cccc(OC(F)(F)F)c5)CC4C3)C2)N1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)29-16-3-1-2-14(8-16)20-6-7-26(12-15(20)11-20)18(28)13-9-19(10-13)5-4-17(27)25-19/h1-3,8,13,15H,4-7,9-12H2,(H,25,27)/t13?,15?,19?,20-/m1/s1
InChIKeyIPZGQJCIRIGSMM-FWZCIIIESA-N
XLogP3.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 159143367
2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 161305912
propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate
CID 166718539
methyl N-[3-[6-[3-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]cyclobutyl]carbamate
CID 156825726
2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-5-azaspiro[3.4]octan-6-one
CID 156864623
4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxylic acid
CID 23149910
methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
CID 166718034
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825699
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456004
[(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate
CID 170013978

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one (CID 156825643) is 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one is O=C1CCC2(CC(C(=O)N3CC[C@]4(c5cccc(OC(F)(F)F)c5)CC4C3)C2)N1.
What is the InChIKey of 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The InChIKey is IPZGQJCIRIGSMM-FWZCIIIESA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)29-16-3-1-2-14(8-16)20-6-7-26(12-15(20)11-20)18(28)13-9-19(10-13)5-4-17(27)25-19/h1-3,8,13,15H,4-7,9-12H2,(H,25,27)/t13?,15?,19?,20-/m1/s1.
What are the key properties of 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one has a molecular weight of 408.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156825643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).