2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C23H30N2O3 — CID 159223062

IUPAC2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)c1cccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)c1
InChIInChI=1S/C23H30N2O3/c1-21(2,3)16-5-4-6-17(9-16)23-7-8-25(13-18(23)12-23)19(26)15-10-22(11-15)14-28-20(27)24-22/h4-6,9,15,18H,7-8,10-14H2,1-3H3,(H,24,27)
InChIKeyKRYBVRGWFABPLX-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.36
Rot. Bonds2

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

2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 159223062) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID159223062
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)c1cccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)c1
InChIInChI=1S/C23H30N2O3/c1-21(2,3)16-5-4-6-17(9-16)23-7-8-25(13-18(23)12-23)19(26)15-10-22(11-15)14-28-20(27)24-22/h4-6,9,15,18H,7-8,10-14H2,1-3H3,(H,24,27)
InChIKeyKRYBVRGWFABPLX-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 159223062) is 2-[6-(3-tert-butylphenyl)-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-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is CC(C)(C)c1cccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)c1.
What is the InChIKey of 2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is KRYBVRGWFABPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-21(2,3)16-5-4-6-17(9-16)23-7-8-25(13-18(23)12-23)19(26)15-10-22(11-15)14-28-20(27)24-22/h4-6,9,15,18H,7-8,10-14H2,1-3H3,(H,24,27).
What are the key properties of 2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 382.50 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 159223062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).