4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide

About 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide

4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide (PubChem CID 3664689) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide
PubChem CID	3664689
Molecular Formula	C26H24ClN3O4
Molecular Weight	477.95 g/mol
Exact Mass	477.15
IUPAC Name	4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide
SMILES	Cc1ccc(C=C(NC(=O)c2ccc(Cl)cc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)o1
InChI	InChI=1S/C26H24ClN3O4/c1-16-5-10-21(34-16)12-22(28-25(32)18-6-8-20(27)9-7-18)26(33)29-13-17-11-19(15-29)23-3-2-4-24(31)30(23)14-17/h2-10,12,17,19H,11,13-15H2,1H3,(H,28,32)
InChIKey	HTCKKZHPESCFOJ-UHFFFAOYSA-N
XLogP	3.82
TPSA	84.55 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide (CID 3664689) is 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide is Cc1ccc(C=C(NC(=O)c2ccc(Cl)cc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)o1.

What is the InChIKey of 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide?

The InChIKey is HTCKKZHPESCFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-16-5-10-21(34-16)12-22(28-25(32)18-6-8-20(27)9-7-18)26(33)29-13-17-11-19(15-29)23-3-2-4-24(31)30(23)14-17/h2-10,12,17,19H,11,13-15H2,1H3,(H,28,32).

What are the key properties of 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide?

4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide has a molecular weight of 477.95 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3664689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).