2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate

C29H33BrF3N3O4 — CID 123318621

About 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate

2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate (PubChem CID 123318621) has the molecular formula C29H33BrF3N3O4 and a molecular weight of 624.50 g/mol. Its IUPAC name is 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate
• PubChem CID: 123318621
• Molecular Formula: C29H33BrF3N3O4
• Molecular Weight: 624.50 g/mol
• Exact Mass: 623.16
• IUPAC Name: 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate
• SMILES: CCCC(C(=O)OCC(C)C)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O
• InChI: InChI=1S/C29H33BrF3N3O4/c1-4-9-20(28(39)40-16-17(2)3)19(14-15-29(31,32)33)26(37)36-25-27(38)35-24-21(12-8-13-22(24)30)23(34-25)18-10-6-5-7-11-18/h5-8,10-13,17,19-20,25H,4,9,14-16H2,1-3H3,(H,35,38)(H,36,37)
• InChIKey: PUVKEUCVGIDBPI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.50
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate?

The IUPAC name of 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate (CID 123318621) is 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate.

What is the SMILES notation for 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate?

The canonical SMILES for 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate is CCCC(C(=O)OCC(C)C)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O.

What is the InChIKey of 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate?

The InChIKey is PUVKEUCVGIDBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrF3N3O4/c1-4-9-20(28(39)40-16-17(2)3)19(14-15-29(31,32)33)26(37)36-25-27(38)35-24-21(12-8-13-22(24)30)23(34-25)18-10-6-5-7-11-18/h5-8,10-13,17,19-20,25H,4,9,14-16H2,1-3H3,(H,35,38)(H,36,37).

What are the key properties of 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate?

2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate has a molecular weight of 624.50 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate is sourced from PubChem (CID 123318621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).