N-[(Z)-1-(2-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]-3,4-dimethylbenzamide

About N-[(Z)-1-(2-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]-3,4-dimethylbenzamide

N-[(Z)-1-(2-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]-3,4-dimethylbenzamide (PubChem CID 46370778) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[(Z)-1-(2-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]-3,4-dimethylbenzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(2-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]-3,4-dimethylbenzamide
PubChem CID	46370778
Molecular Formula	C29H28FN3O3
Molecular Weight	485.56 g/mol
Exact Mass	485.21
IUPAC Name	N-[(Z)-1-(2-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]-3,4-dimethylbenzamide
SMILES	Cc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1C
InChI	InChI=1S/C29H28FN3O3/c1-18-10-11-22(12-19(18)2)28(35)31-25(14-21-6-3-4-7-24(21)30)29(36)32-15-20-13-23(17-32)26-8-5-9-27(34)33(26)16-20/h3-12,14,20,23H,13,15-17H2,1-2H3,(H,31,35)/b25-14-
InChIKey	BQAAZVVBVBMJCY-QFEZKATASA-N
XLogP	4.02
TPSA	71.41 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2-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]-3,4-dimethylbenzamide?

The IUPAC name of N-[(Z)-1-(2-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]-3,4-dimethylbenzamide (CID 46370778) is N-[(Z)-1-(2-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]-3,4-dimethylbenzamide.

What is the SMILES notation for N-[(Z)-1-(2-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]-3,4-dimethylbenzamide?

The canonical SMILES for N-[(Z)-1-(2-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]-3,4-dimethylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1C.

What is the InChIKey of N-[(Z)-1-(2-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]-3,4-dimethylbenzamide?

The InChIKey is BQAAZVVBVBMJCY-QFEZKATASA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-18-10-11-22(12-19(18)2)28(35)31-25(14-21-6-3-4-7-24(21)30)29(36)32-15-20-13-23(17-32)26-8-5-9-27(34)33(26)16-20/h3-12,14,20,23H,13,15-17H2,1-2H3,(H,31,35)/b25-14-.

What are the key properties of N-[(Z)-1-(2-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]-3,4-dimethylbenzamide?

N-[(Z)-1-(2-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]-3,4-dimethylbenzamide has a molecular weight of 485.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-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]-3,4-dimethylbenzamide is sourced from PubChem (CID 46370778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).