(6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one

C20H25NO — CID 89143598

IUPAC(6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one
SMILESC=C/C=C(/C)C1=C(C)N(C2CC2)C(=C)/C(=C\C=C/C)C(=O)C1
InChIInChI=1S/C20H25NO/c1-6-8-10-18-15(4)21(17-11-12-17)16(5)19(13-20(18)22)14(3)9-7-2/h6-10,17H,2,4,11-13H2,1,3,5H3/b8-6-,14-9-,18-10+
InChIKeyQMVIEOMWTYWKFB-SXKNBDDJSA-N
MW295.43 g/mol
LogP4.85
Rot. Bonds4

About (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one

(6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one (PubChem CID 89143598) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one.

Molecular Properties

Compound Name(6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one
PubChem CID89143598
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name(6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one
SMILESC=C/C=C(/C)C1=C(C)N(C2CC2)C(=C)/C(=C\C=C/C)C(=O)C1
InChIInChI=1S/C20H25NO/c1-6-8-10-18-15(4)21(17-11-12-17)16(5)19(13-20(18)22)14(3)9-7-2/h6-10,17H,2,4,11-13H2,1,3,5H3/b8-6-,14-9-,18-10+
InChIKeyQMVIEOMWTYWKFB-SXKNBDDJSA-N
XLogP4.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one?
The IUPAC name of (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one (CID 89143598) is (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one.
What is the SMILES notation for (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one?
The canonical SMILES for (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one is C=C/C=C(/C)C1=C(C)N(C2CC2)C(=C)/C(=C\C=C/C)C(=O)C1.
What is the InChIKey of (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one?
The InChIKey is QMVIEOMWTYWKFB-SXKNBDDJSA-N. The full InChI is InChI=1S/C20H25NO/c1-6-8-10-18-15(4)21(17-11-12-17)16(5)19(13-20(18)22)14(3)9-7-2/h6-10,17H,2,4,11-13H2,1,3,5H3/b8-6-,14-9-,18-10+.
What are the key properties of (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one?
(6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one has a molecular weight of 295.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one is sourced from PubChem (CID 89143598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).