N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide

About N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide (PubChem CID 92694908) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide
PubChem CID	92694908
Molecular Formula	C26H25N3O4
Molecular Weight	443.50 g/mol
Exact Mass	443.18
IUPAC Name	N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide
SMILES	Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChI	InChI=1S/C26H25N3O4/c1-17-7-9-19(10-8-17)25(31)27-22(13-21-4-3-11-33-21)26(32)28-14-18-12-20(16-28)23-5-2-6-24(30)29(23)15-18/h2-11,13,18,20H,12,14-16H2,1H3,(H,27,31)/b22-13-/t18-,20+/m1/s1
InChIKey	WPAFMQWKABBLJN-VJPBUABESA-N
XLogP	3.17
TPSA	84.55 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.17
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 N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide (CID 92694908) is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is WPAFMQWKABBLJN-VJPBUABESA-N. The full InChI is InChI=1S/C26H25N3O4/c1-17-7-9-19(10-8-17)25(31)27-22(13-21-4-3-11-33-21)26(32)28-14-18-12-20(16-28)23-5-2-6-24(30)29(23)15-18/h2-11,13,18,20H,12,14-16H2,1H3,(H,27,31)/b22-13-/t18-,20+/m1/s1.

What are the key properties of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide?

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 443.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 92694908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).