3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one

C17H22N2O3 — CID 56757084

IUPAC3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCCC4(CCNC4)C3)c21
InChIInChI=1S/C17H22N2O3/c20-13-3-1-4-14-15(13)12(9-22-14)16(21)19-8-2-5-17(11-19)6-7-18-10-17/h9,18H,1-8,10-11H2
InChIKeyRKQCWQKTNLAOKG-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.01
Rot. Bonds1

About 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one

3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 56757084) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID56757084
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCCC4(CCNC4)C3)c21
InChIInChI=1S/C17H22N2O3/c20-13-3-1-4-14-15(13)12(9-22-14)16(21)19-8-2-5-17(11-19)6-7-18-10-17/h9,18H,1-8,10-11H2
InChIKeyRKQCWQKTNLAOKG-UHFFFAOYSA-N
XLogP2.01
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one (CID 56757084) is 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CCCc2occ(C(=O)N3CCCC4(CCNC4)C3)c21.
What is the InChIKey of 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is RKQCWQKTNLAOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-13-3-1-4-14-15(13)12(9-22-14)16(21)19-8-2-5-17(11-19)6-7-18-10-17/h9,18H,1-8,10-11H2.
What are the key properties of 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 302.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-diazaspiro[4.5]decane-7-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 56757084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).