2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C22H26N2O3 — CID 156825758

IUPAC2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1cc(C2CC2)ccc1C12CC1CN(C(=O)C1CC3(COC(=O)N3)C1)C2
InChIInChI=1S/C22H26N2O3/c1-13-6-15(14-2-3-14)4-5-18(13)22-9-17(22)10-24(11-22)19(25)16-7-21(8-16)12-27-20(26)23-21/h4-6,14,16-17H,2-3,7-12H2,1H3,(H,23,26)
InChIKeyCFOOPFANNKTCHK-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.86
Rot. Bonds3

About 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156825758) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156825758
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1cc(C2CC2)ccc1C12CC1CN(C(=O)C1CC3(COC(=O)N3)C1)C2
InChIInChI=1S/C22H26N2O3/c1-13-6-15(14-2-3-14)4-5-18(13)22-9-17(22)10-24(11-22)19(25)16-7-21(8-16)12-27-20(26)23-21/h4-6,14,16-17H,2-3,7-12H2,1H3,(H,23,26)
InChIKeyCFOOPFANNKTCHK-UHFFFAOYSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 156825758) is 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is Cc1cc(C2CC2)ccc1C12CC1CN(C(=O)C1CC3(COC(=O)N3)C1)C2.
What is the InChIKey of 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is CFOOPFANNKTCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-13-6-15(14-2-3-14)4-5-18(13)22-9-17(22)10-24(11-22)19(25)16-7-21(8-16)12-27-20(26)23-21/h4-6,14,16-17H,2-3,7-12H2,1H3,(H,23,26).
What are the key properties of 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 366.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156825758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).