N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium

C23H25N3O3Y-2 — CID 59635559

IUPACN-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium
SMILESC=[C-]NC(=O)/[C-]=C(\C)c1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1.[Y]
InChIInChI=1S/C23H25N3O3.Y/c1-4-24-22(27)15-17(2)20-9-10-21(29-20)18-7-5-8-19(16-18)23(28)26-12-6-11-25(3)13-14-26;/h5,7-10,16H,1,6,11-14H2,2-3H3,(H,24,27);/q-2;
InChIKeyHXDROHQQCMOSQM-UHFFFAOYSA-N
MW480.38 g/mol
LogP2.99
Rot. Bonds5

About N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium

N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium (PubChem CID 59635559) has the molecular formula C23H25N3O3Y-2 and a molecular weight of 480.38 g/mol. Its IUPAC name is N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium.

Molecular Properties

Compound NameN-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium
PubChem CID59635559
Molecular FormulaC23H25N3O3Y-2
Molecular Weight480.38 g/mol
Exact Mass480.10
IUPAC NameN-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium
SMILESC=[C-]NC(=O)/[C-]=C(\C)c1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1.[Y]
InChIInChI=1S/C23H25N3O3.Y/c1-4-24-22(27)15-17(2)20-9-10-21(29-20)18-7-5-8-19(16-18)23(28)26-12-6-11-25(3)13-14-26;/h5,7-10,16H,1,6,11-14H2,2-3H3,(H,24,27);/q-2;
InChIKeyHXDROHQQCMOSQM-UHFFFAOYSA-N
XLogP2.99
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium?
The IUPAC name of N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium (CID 59635559) is N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium.
What is the SMILES notation for N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium?
The canonical SMILES for N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium is C=[C-]NC(=O)/[C-]=C(\C)c1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1.[Y].
What is the InChIKey of N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium?
The InChIKey is HXDROHQQCMOSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.Y/c1-4-24-22(27)15-17(2)20-9-10-21(29-20)18-7-5-8-19(16-18)23(28)26-12-6-11-25(3)13-14-26;/h5,7-10,16H,1,6,11-14H2,2-3H3,(H,24,27);/q-2;.
What are the key properties of N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium?
N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium has a molecular weight of 480.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium is sourced from PubChem (CID 59635559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).