2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C35H42Br2FN7O3 — CID 69376999

About 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 69376999) has the molecular formula C35H42Br2FN7O3 and a molecular weight of 787.57 g/mol. Its IUPAC name is 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 69376999
• Molecular Formula: C35H42Br2FN7O3
• Molecular Weight: 787.57 g/mol
• Exact Mass: 785.17
• IUPAC Name: 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: CN(C)CCCn1c(C(N)(Cc2ccc(Br)c(Br)c2)C(=O)O)nc2ccc(F)cc21.O=C1Nc2ccccc2CCN1C1CCNCC1
• InChI: InChI=1S/C21H23Br2FN4O2.C14H19N3O/c1-27(2)8-3-9-28-18-11-14(24)5-7-17(18)26-19(28)21(25,20(29)30)12-13-4-6-15(22)16(23)10-13;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h4-7,10-11H,3,8-9,12,25H2,1-2H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18)
• InChIKey: AJXKTHUJRSUMCJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 128.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 69376999) is 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CN(C)CCCn1c(C(N)(Cc2ccc(Br)c(Br)c2)C(=O)O)nc2ccc(F)cc21.O=C1Nc2ccccc2CCN1C1CCNCC1.

What is the InChIKey of 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is AJXKTHUJRSUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2FN4O2.C14H19N3O/c1-27(2)8-3-9-28-18-11-14(24)5-7-17(18)26-19(28)21(25,20(29)30)12-13-4-6-15(22)16(23)10-13;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h4-7,10-11H,3,8-9,12,25H2,1-2H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18).

What are the key properties of 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 787.57 g/mol, XLogP of 5.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(3,4-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-6-fluorobenzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 69376999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).