1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H19BrF3IN4O2 — CID 70827292

About 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 70827292) has the molecular formula C25H19BrF3IN4O2 and a molecular weight of 671.25 g/mol. Its IUPAC name is 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 70827292
• Molecular Formula: C25H19BrF3IN4O2
• Molecular Weight: 671.25 g/mol
• Exact Mass: 669.97
• IUPAC Name: 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)Nc1ccc(C2=NC(Cc3ccccc3Br)C(=O)Nc3ccc(I)cc32)cc1
• InChI: InChI=1S/C25H19BrF3IN4O2/c26-19-4-2-1-3-15(19)11-21-23(35)34-20-10-7-16(30)12-18(20)22(33-21)14-5-8-17(9-6-14)32-24(36)31-13-25(27,28)29/h1-10,12,21H,11,13H2,(H,34,35)(H2,31,32,36)
• InChIKey: KSDFERKSIHDSGJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.25
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 70827292) is 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ccc(C2=NC(Cc3ccccc3Br)C(=O)Nc3ccc(I)cc32)cc1.

What is the InChIKey of 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is KSDFERKSIHDSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3IN4O2/c26-19-4-2-1-3-15(19)11-21-23(35)34-20-10-7-16(30)12-18(20)22(33-21)14-5-8-17(9-6-14)32-24(36)31-13-25(27,28)29/h1-10,12,21H,11,13H2,(H,34,35)(H2,31,32,36).

What are the key properties of 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 671.25 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(2-bromophenyl)methyl]-7-iodo-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 70827292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).