5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione

C18H15N3O2 — CID 143512787

IUPAC5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione
SMILESC=CC(C#C/C=C/C#CC1=CN=CCC=C1)C1NC(=O)NC1=O
InChIInChI=1S/C18H15N3O2/c1-2-15(16-17(22)21-18(23)20-16)11-6-4-3-5-9-14-10-7-8-12-19-13-14/h2-4,7,10,12-13,15-16H,1,8H2,(H2,20,21,22,23)/b4-3+
InChIKeyLPKYBPAMBKNHPR-ONEGZZNKSA-N
MW305.34 g/mol
LogP1.47
Rot. Bonds2

About 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione

5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione (PubChem CID 143512787) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione
PubChem CID143512787
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione
SMILESC=CC(C#C/C=C/C#CC1=CN=CCC=C1)C1NC(=O)NC1=O
InChIInChI=1S/C18H15N3O2/c1-2-15(16-17(22)21-18(23)20-16)11-6-4-3-5-9-14-10-7-8-12-19-13-14/h2-4,7,10,12-13,15-16H,1,8H2,(H2,20,21,22,23)/b4-3+
InChIKeyLPKYBPAMBKNHPR-ONEGZZNKSA-N
XLogP1.47
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-hydroxy-2-methylidenebut-3-enyl)imidazolidine-2,4-dione
CID 142170845
5-(1-hydroxy-2-methylpropyl)imidazolidine-2,4-dione
CID 67857556
2-(2,5-dioxoimidazolidin-4-yl)propanal
CID 88783473
5-pentan-3-ylimidazolidine-2,4-dione
CID 11435187
5-dec-9-en-2-ylimidazolidine-2,4-dione
CID 67842893
5-(4-hydroxyphenyl)imidazolidine-2,4-dione
CID 159859205
5-(4-methylpentan-2-yl)imidazolidine-2,4-dione
CID 130160588
N-[(1R,2R)-1-(2,5-dioxoimidazolidin-4-yl)-2-hydroxypropyl]-4-(2-phenylethynyl)benzamide
CID 24888273
(5R)-5-(3-methylthiophen-2-yl)imidazolidine-2,4-dione
CID 98150794
5-(3-methylthiophen-2-yl)imidazolidine-2,4-dione
CID 16783898
5-phenyl-(411C)1,3-diazolidine-2,4-dione
CID 90678716
(5S)-5-hydroxyimidazolidine-2,4-dione
CID 40649061

Frequently Asked Questions

What is the IUPAC name of 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione (CID 143512787) is 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione is C=CC(C#C/C=C/C#CC1=CN=CCC=C1)C1NC(=O)NC1=O.
What is the InChIKey of 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione?
The InChIKey is LPKYBPAMBKNHPR-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-2-15(16-17(22)21-18(23)20-16)11-6-4-3-5-9-14-10-7-8-12-19-13-14/h2-4,7,10,12-13,15-16H,1,8H2,(H2,20,21,22,23)/b4-3+.
What are the key properties of 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione?
5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione has a molecular weight of 305.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6E)-9-(3H-azepin-6-yl)nona-1,6-dien-4,8-diyn-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 143512787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).