furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C20H24N2O3 — CID 56702861

IUPACfuran-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESC=CCc1cc(CN2CCCN(C(=O)c3ccco3)CC2)ccc1O
InChIInChI=1S/C20H24N2O3/c1-2-5-17-14-16(7-8-18(17)23)15-21-9-4-10-22(12-11-21)20(24)19-6-3-13-25-19/h2-3,6-8,13-14,23H,1,4-5,9-12,15H2
InChIKeyNNAFVCSODKJBEB-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.06
Rot. Bonds5

About furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone

furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56702861) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56702861
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namefuran-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESC=CCc1cc(CN2CCCN(C(=O)c3ccco3)CC2)ccc1O
InChIInChI=1S/C20H24N2O3/c1-2-5-17-14-16(7-8-18(17)23)15-21-9-4-10-22(12-11-21)20(24)19-6-3-13-25-19/h2-3,6-8,13-14,23H,1,4-5,9-12,15H2
InChIKeyNNAFVCSODKJBEB-UHFFFAOYSA-N
XLogP3.06
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 56702861) is furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone is C=CCc1cc(CN2CCCN(C(=O)c3ccco3)CC2)ccc1O.
What is the InChIKey of furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is NNAFVCSODKJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-5-17-14-16(7-8-18(17)23)15-21-9-4-10-22(12-11-21)20(24)19-6-3-13-25-19/h2-3,6-8,13-14,23H,1,4-5,9-12,15H2.
What are the key properties of furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 340.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56702861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).