N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C19H18BrFN2O3 — CID 56565456

About N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56565456) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• PubChem CID: 56565456
• Molecular Formula: C19H18BrFN2O3
• Molecular Weight: 421.27 g/mol
• Exact Mass: 420.05
• IUPAC Name: N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• SMILES: CC1(C)CC(=O)c2cc(C(=O)NCc3cc(F)ccc3Br)c(=O)[nH]c2C1
• InChI: InChI=1S/C19H18BrFN2O3/c1-19(2)7-15-12(16(24)8-19)6-13(18(26)23-15)17(25)22-9-10-5-11(21)3-4-14(10)20/h3-6H,7-9H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: NBNDOGVHUCLOSA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 79.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.27
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56565456) is N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CC1(C)CC(=O)c2cc(C(=O)NCc3cc(F)ccc3Br)c(=O)[nH]c2C1.

What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The InChIKey is NBNDOGVHUCLOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c1-19(2)7-15-12(16(24)8-19)6-13(18(26)23-15)17(25)22-9-10-5-11(21)3-4-14(10)20/h3-6H,7-9H2,1-2H3,(H,22,25)(H,23,26).

What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 421.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56565456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).