1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

C25H30N4O3 — CID 133068622

IUPAC1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(=O)c2ccc(Cn3ccnc3)o2)Cc2ccccc21
InChIInChI=1S/C25H30N4O3/c1-20(30)29-15-8-4-2-3-7-14-28(17-21-9-5-6-10-23(21)29)25(31)24-12-11-22(32-24)18-27-16-13-26-19-27/h5-6,9-13,16,19H,2-4,7-8,14-15,17-18H2,1H3
InChIKeyLUOZWGRFPMZQOK-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.48
Rot. Bonds3

About 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (PubChem CID 133068622) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
PubChem CID133068622
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(=O)c2ccc(Cn3ccnc3)o2)Cc2ccccc21
InChIInChI=1S/C25H30N4O3/c1-20(30)29-15-8-4-2-3-7-14-28(17-21-9-5-6-10-23(21)29)25(31)24-12-11-22(32-24)18-27-16-13-26-19-27/h5-6,9-13,16,19H,2-4,7-8,14-15,17-18H2,1H3
InChIKeyLUOZWGRFPMZQOK-UHFFFAOYSA-N
XLogP4.48
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The IUPAC name of 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (CID 133068622) is 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.
What is the SMILES notation for 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The canonical SMILES for 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C(=O)c2ccc(Cn3ccnc3)o2)Cc2ccccc21.
What is the InChIKey of 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The InChIKey is LUOZWGRFPMZQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-20(30)29-15-8-4-2-3-7-14-28(17-21-9-5-6-10-23(21)29)25(31)24-12-11-22(32-24)18-27-16-13-26-19-27/h5-6,9-13,16,19H,2-4,7-8,14-15,17-18H2,1H3.
What are the key properties of 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone has a molecular weight of 434.54 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 133068622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).