tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate

C29H35F3N4O5 — CID 144592972

About tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate

tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate (PubChem CID 144592972) has the molecular formula C29H35F3N4O5 and a molecular weight of 576.62 g/mol. Its IUPAC name is tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate
• PubChem CID: 144592972
• Molecular Formula: C29H35F3N4O5
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.26
• IUPAC Name: tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate
• SMILES: COCCNc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)CC(=O)OC(C)(C)C)N=C2c1ccccc1
• InChI: InChI=1S/C29H35F3N4O5/c1-28(2,3)41-22(37)17-19(13-14-29(30,31)32)26(38)36-25-27(39)35-24-20(11-8-12-21(24)33-15-16-40-4)23(34-25)18-9-6-5-7-10-18/h5-12,19,25,33H,13-17H2,1-4H3,(H,35,39)(H,36,38)
• InChIKey: QGAFSQKBCFYCNC-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate?

The IUPAC name of tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate (CID 144592972) is tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate.

What is the SMILES notation for tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate?

The canonical SMILES for tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate is COCCNc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)CC(=O)OC(C)(C)C)N=C2c1ccccc1.

What is the InChIKey of tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate?

The InChIKey is QGAFSQKBCFYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5/c1-28(2,3)41-22(37)17-19(13-14-29(30,31)32)26(38)36-25-27(39)35-24-20(11-8-12-21(24)33-15-16-40-4)23(34-25)18-9-6-5-7-10-18/h5-12,19,25,33H,13-17H2,1-4H3,(H,35,39)(H,36,38).

What are the key properties of tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate?

tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate has a molecular weight of 576.62 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate is sourced from PubChem (CID 144592972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).