2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C22H28N2O3 — CID 160964371

IUPAC2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILES[2H]c1cc(C2[C@H]3CN(C(=O)C4CC5(COC(=O)N5)C4)C[C@@H]23)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-21(2,3)15-6-4-5-13(7-15)18-16-10-24(11-17(16)18)19(25)14-8-22(9-14)12-27-20(26)23-22/h4-7,14,16-18H,8-12H2,1-3H3,(H,23,26)/t14?,16-,17+,18?,22?/i4D
InChIKeySXKNGEVPPKXRRQ-BAQMAFOCSA-N
MW369.48 g/mol
LogP3.04
Rot. Bonds2

About 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 160964371) has the molecular formula C22H28N2O3 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID160964371
Molecular FormulaC22H28N2O3
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILES[2H]c1cc(C2[C@H]3CN(C(=O)C4CC5(COC(=O)N5)C4)C[C@@H]23)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-21(2,3)15-6-4-5-13(7-15)18-16-10-24(11-17(16)18)19(25)14-8-22(9-14)12-27-20(26)23-22/h4-7,14,16-18H,8-12H2,1-3H3,(H,23,26)/t14?,16-,17+,18?,22?/i4D
InChIKeySXKNGEVPPKXRRQ-BAQMAFOCSA-N
XLogP3.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 160964371) is 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is [2H]c1cc(C2[C@H]3CN(C(=O)C4CC5(COC(=O)N5)C4)C[C@@H]23)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is SXKNGEVPPKXRRQ-BAQMAFOCSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-21(2,3)15-6-4-5-13(7-15)18-16-10-24(11-17(16)18)19(25)14-8-22(9-14)12-27-20(26)23-22/h4-7,14,16-18H,8-12H2,1-3H3,(H,23,26)/t14?,16-,17+,18?,22?/i4D.
What are the key properties of 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 369.48 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 160964371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).