4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one

C43H52F2N12O2 — CID 160703364

About 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one

4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one (PubChem CID 160703364) has the molecular formula C43H52F2N12O2 and a molecular weight of 806.97 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one
• PubChem CID: 160703364
• Molecular Formula: C43H52F2N12O2
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.43
• IUPAC Name: 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one
• SMILES: CC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.[C-]#[N+]C1C(N)CCCC1F
• InChI: InChI=1S/C21H21FN6O.C15H20N4O.C7H11FN2/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-11(20)9-15-16-13-4-3-12(10-14(13)17-15)19-7-5-18(2)6-8-19;1-10-7-5(8)3-2-4-6(7)9/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);3-4,10H,5-9H2,1-2H3,(H,16,17);5-7H,2-4,9H2
• InChIKey: RQXFPLFWZVKEHY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 176.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one?

The IUPAC name of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one (CID 160703364) is 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one.

What is the SMILES notation for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one?

The canonical SMILES for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one is CC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.[C-]#[N+]C1C(N)CCCC1F.

What is the InChIKey of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one?

The InChIKey is RQXFPLFWZVKEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O.C15H20N4O.C7H11FN2/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-11(20)9-15-16-13-4-3-12(10-14(13)17-15)19-7-5-18(2)6-8-19;1-10-7-5(8)3-2-4-6(7)9/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);3-4,10H,5-9H2,1-2H3,(H,16,17);5-7H,2-4,9H2.

What are the key properties of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one?

4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one has a molecular weight of 806.97 g/mol, XLogP of 5.11, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one is sourced from PubChem (CID 160703364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).