4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one

C22H23FN6O — CID 136599519

About 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one

4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one (PubChem CID 136599519) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
• PubChem CID: 136599519
• Molecular Formula: C22H23FN6O
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.19
• IUPAC Name: 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
• SMILES: CN(C)[C@H]1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)C1
• InChI: InChI=1S/C22H23FN6O/c1-28(2)13-8-9-29(11-13)12-6-7-15-17(10-12)26-21(25-15)19-20(24)18-14(23)4-3-5-16(18)27-22(19)30/h3-7,10,13H,8-9,11H2,1-2H3,(H,25,26)(H3,24,27,30)/t13-/m0/s1
• InChIKey: SQBDFDPEXMOTKL-ZDUSSCGKSA-N
• XLogP: 2.93
• TPSA: 94.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one?

The IUPAC name of 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one (CID 136599519) is 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one.

What is the SMILES notation for 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one?

The canonical SMILES for 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one is CN(C)[C@H]1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)C1.

What is the InChIKey of 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one?

The InChIKey is SQBDFDPEXMOTKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-28(2)13-8-9-29(11-13)12-6-7-15-17(10-12)26-21(25-15)19-20(24)18-14(23)4-3-5-16(18)27-22(19)30/h3-7,10,13H,8-9,11H2,1-2H3,(H,25,26)(H3,24,27,30)/t13-/m0/s1.

What are the key properties of 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one?

4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one has a molecular weight of 406.47 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 136599519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).