tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate

C27H30F3N3O5 — CID 144593145

About tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate

tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate (PubChem CID 144593145) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-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-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate
• PubChem CID: 144593145
• Molecular Formula: C27H30F3N3O5
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.21
• IUPAC Name: tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate
• SMILES: COc1ccc2c(c1)C(c1ccccc1)=NC(NC(=O)C(CCC(F)(F)F)CC(=O)OC(C)(C)C)C(=O)N2
• InChI: InChI=1S/C27H30F3N3O5/c1-26(2,3)38-21(34)14-17(12-13-27(28,29)30)24(35)33-23-25(36)31-20-11-10-18(37-4)15-19(20)22(32-23)16-8-6-5-7-9-16/h5-11,15,17,23H,12-14H2,1-4H3,(H,31,36)(H,33,35)
• InChIKey: RFLXWZWGDRZBFK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-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-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate (CID 144593145) is tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-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-[(7-methoxy-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-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate is COc1ccc2c(c1)C(c1ccccc1)=NC(NC(=O)C(CCC(F)(F)F)CC(=O)OC(C)(C)C)C(=O)N2.

What is the InChIKey of tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate?

The InChIKey is RFLXWZWGDRZBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c1-26(2,3)38-21(34)14-17(12-13-27(28,29)30)24(35)33-23-25(36)31-20-11-10-18(37-4)15-19(20)22(32-23)16-8-6-5-7-9-16/h5-11,15,17,23H,12-14H2,1-4H3,(H,31,36)(H,33,35).

What are the key properties of tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate?

tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate has a molecular weight of 533.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate is sourced from PubChem (CID 144593145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).