N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide

C27H23FN2O3S — CID 1176256

About N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide

N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide (PubChem CID 1176256) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
• PubChem CID: 1176256
• Molecular Formula: C27H23FN2O3S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.14
• IUPAC Name: N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
• SMILES: Cc1cc2cc3c(cc2nc1SCC(=O)N(Cc1ccccc1)c1ccc(F)cc1)OCCO3
• InChI: InChI=1S/C27H23FN2O3S/c1-18-13-20-14-24-25(33-12-11-32-24)15-23(20)29-27(18)34-17-26(31)30(16-19-5-3-2-4-6-19)22-9-7-21(28)8-10-22/h2-10,13-15H,11-12,16-17H2,1H3
• InChIKey: VXFPCOWQRZSBSC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?

The IUPAC name of N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide (CID 1176256) is N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide.

What is the SMILES notation for N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?

The canonical SMILES for N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide is Cc1cc2cc3c(cc2nc1SCC(=O)N(Cc1ccccc1)c1ccc(F)cc1)OCCO3.

What is the InChIKey of N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?

The InChIKey is VXFPCOWQRZSBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c1-18-13-20-14-24-25(33-12-11-32-24)15-23(20)29-27(18)34-17-26(31)30(16-19-5-3-2-4-6-19)22-9-7-21(28)8-10-22/h2-10,13-15H,11-12,16-17H2,1H3.

What are the key properties of N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?

N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide has a molecular weight of 474.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 1176256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).