prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C23H22ClF3N2O4 — CID 89258150

About prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 89258150) has the molecular formula C23H22ClF3N2O4 and a molecular weight of 482.89 g/mol. Its IUPAC name is prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

• Compound Name: prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
• PubChem CID: 89258150
• Molecular Formula: C23H22ClF3N2O4
• Molecular Weight: 482.89 g/mol
• Exact Mass: 482.12
• IUPAC Name: prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
• SMILES: C=C(C)OC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C23H22ClF3N2O4/c1-14(2)33-22(31)28-12-16-6-4-5-7-20(16)29(11-15(28)3)21(30)18-9-8-17(10-19(18)24)32-13-23(25,26)27/h4-10,15H,1,11-13H2,2-3H3/t15-/m1/s1
• InChIKey: KDDNCIGVLRDQIP-OAHLLOKOSA-N
• XLogP: 5.80
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.89
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The IUPAC name of prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 89258150) is prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

What is the SMILES notation for prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The canonical SMILES for prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is C=C(C)OC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C.

What is the InChIKey of prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The InChIKey is KDDNCIGVLRDQIP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4/c1-14(2)33-22(31)28-12-16-6-4-5-7-20(16)29(11-15(28)3)21(30)18-9-8-17(10-19(18)24)32-13-23(25,26)27/h4-10,15H,1,11-13H2,2-3H3/t15-/m1/s1.

What are the key properties of prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 482.89 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 89258150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).