2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C18H28N2O2 — CID 156610730

IUPAC2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ccc(CN2CCCCCCNC(=O)C3CCCC32)o1
InChIInChI=1S/C18H28N2O2/c1-14-9-10-15(22-14)13-20-12-5-3-2-4-11-19-18(21)16-7-6-8-17(16)20/h9-10,16-17H,2-8,11-13H2,1H3,(H,19,21)
InChIKeyKGUKTJQMIDWOOB-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.25
Rot. Bonds2

About 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156610730) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156610730
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ccc(CN2CCCCCCNC(=O)C3CCCC32)o1
InChIInChI=1S/C18H28N2O2/c1-14-9-10-15(22-14)13-20-12-5-3-2-4-11-19-18(21)16-7-6-8-17(16)20/h9-10,16-17H,2-8,11-13H2,1H3,(H,19,21)
InChIKeyKGUKTJQMIDWOOB-UHFFFAOYSA-N
XLogP3.25
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 156610730) is 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1ccc(CN2CCCCCCNC(=O)C3CCCC32)o1.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is KGUKTJQMIDWOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-9-10-15(22-14)13-20-12-5-3-2-4-11-19-18(21)16-7-6-8-17(16)20/h9-10,16-17H,2-8,11-13H2,1H3,(H,19,21).
What are the key properties of 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 304.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156610730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).