2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide

C28H33FN6O5 — CID 143059389

About 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide

2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide (PubChem CID 143059389) has the molecular formula C28H33FN6O5 and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 143059389
• Molecular Formula: C28H33FN6O5
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.25
• IUPAC Name: 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide
• SMILES: CCN(CC)C(=O)C[C@H](O)C[C@@H](O)CCNC(=O)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
• InChI: InChI=1S/C28H33FN6O5/c1-3-35(4-2)22(38)14-17(37)13-16(36)10-11-31-27(39)15-8-9-19-21(12-15)33-26(32-19)24-25(30)23-18(29)6-5-7-20(23)34-28(24)40/h5-9,12,16-17,36-37H,3-4,10-11,13-14H2,1-2H3,(H,31,39)(H,32,33)(H3,30,34,40)/t16-,17+/m0/s1
• InChIKey: YZPHMVFWEGZJAW-DLBZAZTESA-N
• XLogP: 2.28
• TPSA: 177.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide (CID 143059389) is 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide is CCN(CC)C(=O)C[C@H](O)C[C@@H](O)CCNC(=O)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1.

What is the InChIKey of 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is YZPHMVFWEGZJAW-DLBZAZTESA-N. The full InChI is InChI=1S/C28H33FN6O5/c1-3-35(4-2)22(38)14-17(37)13-16(36)10-11-31-27(39)15-8-9-19-21(12-15)33-26(32-19)24-25(30)23-18(29)6-5-7-20(23)34-28(24)40/h5-9,12,16-17,36-37H,3-4,10-11,13-14H2,1-2H3,(H,31,39)(H,32,33)(H3,30,34,40)/t16-,17+/m0/s1.

What are the key properties of 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide?

2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 2.28, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143059389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).