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

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

N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide (PubChem CID 98144445) has the molecular formula C25H21Cl2N3O4 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name	N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide
PubChem CID	98144445
Molecular Formula	C25H21Cl2N3O4
Molecular Weight	498.37 g/mol
Exact Mass	497.09
IUPAC Name	N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide
SMILES	O=C(N/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccco1
InChI	InChI=1S/C25H21Cl2N3O4/c26-18-7-6-15(10-19(18)27)11-20(28-24(32)22-4-2-8-34-22)25(33)29-12-16-9-17(14-29)21-3-1-5-23(31)30(21)13-16/h1-8,10-11,16-17H,9,12-14H2,(H,28,32)/b20-11+/t16-,17-/m0/s1
InChIKey	BBIPBBIFDUJWFY-FNPLVTCOSA-N
XLogP	4.16
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	498.37
LogP ≤ 5	4.16
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-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide (CID 98144445) is N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide is O=C(N/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccco1.

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

The InChIKey is BBIPBBIFDUJWFY-FNPLVTCOSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4/c26-18-7-6-15(10-19(18)27)11-20(28-24(32)22-4-2-8-34-22)25(33)29-12-16-9-17(14-29)21-3-1-5-23(31)30(21)13-16/h1-8,10-11,16-17H,9,12-14H2,(H,28,32)/b20-11+/t16-,17-/m0/s1.

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

N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 498.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3,4-dichlorophenyl)-3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 98144445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).