N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide

C32H32FN5O9 — CID 134413562

About N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide (PubChem CID 134413562) has the molecular formula C32H32FN5O9 and a molecular weight of 649.63 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide
• PubChem CID: 134413562
• Molecular Formula: C32H32FN5O9
• Molecular Weight: 649.63 g/mol
• Exact Mass: 649.22
• IUPAC Name: N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)c2ccc3nc(CN4CCN(C(O)(O)C(O)(O)O)CC4)ccc3c2)c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H32FN5O9/c33-24-6-5-22(35-29(39)21-3-8-27-28(16-21)47-14-13-46-27)17-26(24)36-30(40)20-2-7-25-19(15-20)1-4-23(34-25)18-37-9-11-38(12-10-37)31(41,42)32(43,44)45/h1-8,15-17,41-45H,9-14,18H2,(H,35,39)(H,36,40)
• InChIKey: XJFROVCTZIVAAW-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 197.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide?

The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide (CID 134413562) is N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide.

What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide?

The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide is O=C(Nc1ccc(F)c(NC(=O)c2ccc3nc(CN4CCN(C(O)(O)C(O)(O)O)CC4)ccc3c2)c1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide?

The InChIKey is XJFROVCTZIVAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O9/c33-24-6-5-22(35-29(39)21-3-8-27-28(16-21)47-14-13-46-27)17-26(24)36-30(40)20-2-7-25-19(15-20)1-4-23(34-25)18-37-9-11-38(12-10-37)31(41,42)32(43,44)45/h1-8,15-17,41-45H,9-14,18H2,(H,35,39)(H,36,40).

What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide?

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide has a molecular weight of 649.63 g/mol, XLogP of 1.04, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 134413562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).