[3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid

C28H27F3N4O4 — CID 172828797

About [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid

[3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 172828797) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 172828797
• Molecular Formula: C28H27F3N4O4
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.20
• IUPAC Name: [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2cnc[nH]2)CC1CCO
• InChI: InChI=1S/C26H26N4O2.C2HF3O2/c31-13-12-22-17-29(16-21-14-27-18-28-21)25-11-4-2-7-20(25)15-30(22)26(32)24-10-5-8-19-6-1-3-9-23(19)24;3-2(4,5)1(6)7/h1-11,14,18,22,31H,12-13,15-17H2,(H,27,28);(H,6,7)
• InChIKey: VFUWQWQVCUMANJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 109.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 172828797) is [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2cnc[nH]2)CC1CCO.

What is the InChIKey of [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is VFUWQWQVCUMANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2.C2HF3O2/c31-13-12-22-17-29(16-21-14-27-18-28-21)25-11-4-2-7-20(25)15-30(22)26(32)24-10-5-8-19-6-1-3-9-23(19)24;3-2(4,5)1(6)7/h1-11,14,18,22,31H,12-13,15-17H2,(H,27,28);(H,6,7).

What are the key properties of [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?

[3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 540.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172828797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).