[2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid

C47H64BrF3N4O7S — CID 175791276

About [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid

[2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid (PubChem CID 175791276) has the molecular formula C47H64BrF3N4O7S and a molecular weight of 966.01 g/mol. Its IUPAC name is [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid.

Molecular Properties

• Compound Name: [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid
• PubChem CID: 175791276
• Molecular Formula: C47H64BrF3N4O7S
• Molecular Weight: 966.01 g/mol
• Exact Mass: 964.36
• IUPAC Name: [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O.COC(=O)C(OC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(OC(F)(F)F)c(C)c2-n2c(C)cnc21)C1CCSC1
• InChI: InChI=1S/C29H28BrF3N4O5S.C18H36O2/c1-15-13-35-27-21(7-8-22(38)41-26(28(39)40-3)17-9-11-43-14-17)36-23(20-6-4-5-10-34-20)18-12-19(30)25(42-29(31,32)33)16(2)24(18)37(15)27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-6,10,12-13,17,21,26H,7-9,11,14H2,1-3H3;2-17H2,1H3,(H,19,20)/t17?,21-,26?;/m0./s1
• InChIKey: NABONDDXVZWZGF-WMOBJZJBSA-N
• XLogP: 12.39
• TPSA: 142.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.01
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid?

The IUPAC name of [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid (CID 175791276) is [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid.

What is the SMILES notation for [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid?

The canonical SMILES for [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.COC(=O)C(OC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(OC(F)(F)F)c(C)c2-n2c(C)cnc21)C1CCSC1.

What is the InChIKey of [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid?

The InChIKey is NABONDDXVZWZGF-WMOBJZJBSA-N. The full InChI is InChI=1S/C29H28BrF3N4O5S.C18H36O2/c1-15-13-35-27-21(7-8-22(38)41-26(28(39)40-3)17-9-11-43-14-17)36-23(20-6-4-5-10-34-20)18-12-19(30)25(42-29(31,32)33)16(2)24(18)37(15)27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-6,10,12-13,17,21,26H,7-9,11,14H2,1-3H3;2-17H2,1H3,(H,19,20)/t17?,21-,26?;/m0./s1.

What are the key properties of [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid?

[2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid has a molecular weight of 966.01 g/mol, XLogP of 12.39, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,10-dimethyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;octadecanoic acid is sourced from PubChem (CID 175791276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).