2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C20H21F3N2O4 — CID 159143367

IUPAC2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CC[C@]3(c4ccc(OC(F)(F)F)cc4)C[C@@H]3C1)C2
InChIInChI=1S/C20H21F3N2O4/c21-20(22,23)29-15-3-1-13(2-4-15)19-5-6-25(10-14(19)9-19)16(26)12-7-18(8-12)11-28-17(27)24-18/h1-4,12,14H,5-11H2,(H,24,27)/t12?,14-,18?,19-/m1/s1
InChIKeyKIJHDDXXFKXXJG-UOYHMQKMSA-N
MW410.39 g/mol
LogP2.96
Rot. Bonds3

About 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 159143367) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID159143367
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CC[C@]3(c4ccc(OC(F)(F)F)cc4)C[C@@H]3C1)C2
InChIInChI=1S/C20H21F3N2O4/c21-20(22,23)29-15-3-1-13(2-4-15)19-5-6-25(10-14(19)9-19)16(26)12-7-18(8-12)11-28-17(27)24-18/h1-4,12,14H,5-11H2,(H,24,27)/t12?,14-,18?,19-/m1/s1
InChIKeyKIJHDDXXFKXXJG-UOYHMQKMSA-N
XLogP2.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one with MolForge

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Related Compounds

2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 161305912
2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
CID 156825643
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-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825667
2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475879
2-[3-[(2,3-difluoro-4-methylphenyl)methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475895
2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475869
2-[4-(2-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 166173688
2-[4-(2,4-difluoro-3-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864405
2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864312
2-[4-(3-ethyl-4-fluorophenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864285
[(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-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 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) is 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is O=C1NC2(CO1)CC(C(=O)N1CC[C@]3(c4ccc(OC(F)(F)F)cc4)C[C@@H]3C1)C2.
What is the InChIKey of 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is KIJHDDXXFKXXJG-UOYHMQKMSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c21-20(22,23)29-15-3-1-13(2-4-15)19-5-6-25(10-14(19)9-19)16(26)12-7-18(8-12)11-28-17(27)24-18/h1-4,12,14H,5-11H2,(H,24,27)/t12?,14-,18?,19-/m1/s1.
What are the key properties of 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 410.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 159143367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).