2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C22H28N2O3 — CID 156825685

IUPAC2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(C)c1ccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)cc1
InChIInChI=1S/C22H28N2O3/c1-14(2)15-3-5-17(6-4-15)22-7-8-24(12-18(22)11-22)19(25)16-9-21(10-16)13-27-20(26)23-21/h3-6,14,16,18H,7-13H2,1-2H3,(H,23,26)
InChIKeyOUYDLIURZBBDPT-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.19
Rot. Bonds3

About 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156825685) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156825685
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(C)c1ccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)cc1
InChIInChI=1S/C22H28N2O3/c1-14(2)15-3-5-17(6-4-15)22-7-8-24(12-18(22)11-22)19(25)16-9-21(10-16)13-27-20(26)23-21/h3-6,14,16,18H,7-13H2,1-2H3,(H,23,26)
InChIKeyOUYDLIURZBBDPT-UHFFFAOYSA-N
XLogP3.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 156825685) is 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is CC(C)c1ccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)cc1.
What is the InChIKey of 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is OUYDLIURZBBDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14(2)15-3-5-17(6-4-15)22-7-8-24(12-18(22)11-22)19(25)16-9-21(10-16)13-27-20(26)23-21/h3-6,14,16,18H,7-13H2,1-2H3,(H,23,26).
What are the key properties of 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 368.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-propan-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156825685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).