N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide

C31H33FN4O3 — CID 6385069

About N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide

N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide (PubChem CID 6385069) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide
• PubChem CID: 6385069
• Molecular Formula: C31H33FN4O3
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide
• SMILES: CCN(CC)c1ccc(/C=C(\NC(=O)c2ccc(F)cc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C31H33FN4O3/c1-3-34(4-2)26-14-8-21(9-15-26)17-27(33-30(38)23-10-12-25(32)13-11-23)31(39)35-18-22-16-24(20-35)28-6-5-7-29(37)36(28)19-22/h5-15,17,22,24H,3-4,16,18-20H2,1-2H3,(H,33,38)/b27-17-
• InChIKey: LLXCFZBXGLWROW-PKAZHMFMSA-N
• XLogP: 4.25
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide (CID 6385069) is N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide is CCN(CC)c1ccc(/C=C(\NC(=O)c2ccc(F)cc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide?

The InChIKey is LLXCFZBXGLWROW-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-3-34(4-2)26-14-8-21(9-15-26)17-27(33-30(38)23-10-12-25(32)13-11-23)31(39)35-18-22-16-24(20-35)28-6-5-7-29(37)36(28)19-22/h5-15,17,22,24H,3-4,16,18-20H2,1-2H3,(H,33,38)/b27-17-.

What are the key properties of N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide?

N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide has a molecular weight of 528.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 6385069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).