(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C25H27BrFN3O — CID 50863616

About (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50863616) has the molecular formula C25H27BrFN3O and a molecular weight of 484.41 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• PubChem CID: 50863616
• Molecular Formula: C25H27BrFN3O
• Molecular Weight: 484.41 g/mol
• Exact Mass: 483.13
• IUPAC Name: (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• SMILES: CCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3cccc(Br)c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H27BrFN3O/c1-5-9-30-23-13-22(27)17(11-21(23)16(2)14-25(30,3)4)10-18(15-28)24(31)29-20-8-6-7-19(26)12-20/h6-8,10-13,16H,5,9,14H2,1-4H3,(H,29,31)/b18-10+
• InChIKey: QNDARLARHBETHT-VCHYOVAHSA-N
• XLogP: 6.64
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.41
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 50863616) is (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3cccc(Br)c3)cc2C(C)CC1(C)C.

What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The InChIKey is QNDARLARHBETHT-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H27BrFN3O/c1-5-9-30-23-13-22(27)17(11-21(23)16(2)14-25(30,3)4)10-18(15-28)24(31)29-20-8-6-7-19(26)12-20/h6-8,10-13,16H,5,9,14H2,1-4H3,(H,29,31)/b18-10+.

What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 484.41 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50863616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).