(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C₂₀H₂₁F₃N₃O₂+ — CID 143837021

About (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 143837021) has the molecular formula C₂₀H₂₁F₃N₃O₂+ and a molecular weight of 392.40 g/mol. Its IUPAC name is (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 143837021
• Molecular Formula: C₂₀H₂₁F₃N₃O₂+
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.16
• IUPAC Name: (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: C[N+]1=C(O)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccccc21
• InChI: InChI=1S/C20H20F3N3O2/c1-25-18-5-3-2-4-12(18)10-26(11-20(25)28)19(27)8-14(24)6-13-7-16(22)17(23)9-15(13)21/h2-5,7,9,14H,6,8,10-11,24H2,1H3/p+1/t14-/m1/s1
• InChIKey: OSEAQOZXKXDBHN-CQSZACIVSA-O
• XLogP: 2.64
• TPSA: 69.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.40
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 143837021) is (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is C[N+]1=C(O)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccccc21.

What is the InChIKey of (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is OSEAQOZXKXDBHN-CQSZACIVSA-O. The full InChI is InChI=1S/C20H20F3N3O2/c1-25-18-5-3-2-4-12(18)10-26(11-20(25)28)19(27)8-14(24)6-13-7-16(22)17(23)9-15(13)21/h2-5,7,9,14H,6,8,10-11,24H2,1H3/p+1/t14-/m1/s1.

What are the key properties of (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 392.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 143837021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143837021 — identifiers, structure, computed properties (public domain)

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