(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C24H21FN2O4 — CID 1023852

About (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1023852) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1023852
• Molecular Formula: C24H21FN2O4
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.15
• IUPAC Name: (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C24H21FN2O4/c1-13-21(24(29)27-16-6-3-2-5-15(16)25)22(23-17(26-13)7-4-8-18(23)28)14-9-10-19-20(11-14)31-12-30-19/h2-3,5-6,9-11,22,26H,4,7-8,12H2,1H3,(H,27,29)/t22-/m1/s1
• InChIKey: JUFSVVKMJFCWTB-JOCHJYFZSA-N
• XLogP: 4.16
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1023852) is (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.

What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is JUFSVVKMJFCWTB-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-13-21(24(29)27-16-6-3-2-5-15(16)25)22(23-17(26-13)7-4-8-18(23)28)14-9-10-19-20(11-14)31-12-30-19/h2-3,5-6,9-11,22,26H,4,7-8,12H2,1H3,(H,27,29)/t22-/m1/s1.

What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1023852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).