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

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

5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 5099070) has the molecular formula C28H24Cl2FN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is 5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name	5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide
PubChem CID	5099070
Molecular Formula	C28H24Cl2FN3O4
Molecular Weight	556.42 g/mol
Exact Mass	555.11
IUPAC Name	5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide
SMILES	COc1ccc(Cl)cc1C(=O)NC(=Cc1c(F)cccc1Cl)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2
InChI	InChI=1S/C28H24Cl2FN3O4/c1-38-25-9-8-18(29)11-20(25)27(36)32-23(12-19-21(30)4-2-5-22(19)31)28(37)33-13-16-10-17(15-33)24-6-3-7-26(35)34(24)14-16/h2-9,11-12,16-17H,10,13-15H2,1H3,(H,32,36)
InChIKey	KLEFXQHBPNITBJ-UHFFFAOYSA-N
XLogP	4.72
TPSA	80.64 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	4.72
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 5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide?

The IUPAC name of 5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide (CID 5099070) is 5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide.

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

The canonical SMILES for 5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=Cc1c(F)cccc1Cl)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2.

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

The InChIKey is KLEFXQHBPNITBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O4/c1-38-25-9-8-18(29)11-20(25)27(36)32-23(12-19-21(30)4-2-5-22(19)31)28(37)33-13-16-10-17(15-33)24-6-3-7-26(35)34(24)14-16/h2-9,11-12,16-17H,10,13-15H2,1H3,(H,32,36).

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

5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 556.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-(2-chloro-6-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 5099070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).