N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide

C27H30FN7O2 — CID 89453371

About N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide

N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide (PubChem CID 89453371) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide
• PubChem CID: 89453371
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1cc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2cc1F
• InChI: InChI=1S/C27H30FN7O2/c1-15(36)29-8-9-30-22-13-21-17(12-18(22)28)25(31-23-14-35-10-6-16(23)7-11-35)24(27(37)34-21)26-32-19-4-2-3-5-20(19)33-26/h2-5,12-13,16,23,30H,6-11,14H2,1H3,(H,29,36)(H,32,33)(H2,31,34,37)/t23-/m1/s1
• InChIKey: TVOCUVRCGNRVTP-HSZRJFAPSA-N
• XLogP: 3.26
• TPSA: 117.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide (CID 89453371) is N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2cc1F.

What is the InChIKey of N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide?

The InChIKey is TVOCUVRCGNRVTP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-15(36)29-8-9-30-22-13-21-17(12-18(22)28)25(31-23-14-35-10-6-16(23)7-11-35)24(27(37)34-21)26-32-19-4-2-3-5-20(19)33-26/h2-5,12-13,16,23,30H,6-11,14H2,1H3,(H,29,36)(H,32,33)(H2,31,34,37)/t23-/m1/s1.

What are the key properties of N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide?

N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide has a molecular weight of 503.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide is sourced from PubChem (CID 89453371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).