1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea

C55H54Br2Cl2N8O4 — CID 145475805

About 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea

1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea (PubChem CID 145475805) has the molecular formula C55H54Br2Cl2N8O4 and a molecular weight of 1121.80 g/mol. Its IUPAC name is 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 145475805
• Molecular Formula: C55H54Br2Cl2N8O4
• Molecular Weight: 1121.80 g/mol
• Exact Mass: 1118.20
• IUPAC Name: 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea
• SMILES: CC(C)(C)NC(=O)Nc1ccc(C2=NC(CCc3ccccc3Br)C(=O)Nc3ccc(Cl)cc32)cc1.CC(C)NC(=O)Nc1ccc(C2=NC(CCc3ccccc3Br)C(=O)Nc3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C28H28BrClN4O2.C27H26BrClN4O2/c1-28(2,3)34-27(36)31-20-12-8-18(9-13-20)25-21-16-19(30)11-15-23(21)33-26(35)24(32-25)14-10-17-6-4-5-7-22(17)29;1-16(2)30-27(35)31-20-11-7-18(8-12-20)25-21-15-19(29)10-14-23(21)33-26(34)24(32-25)13-9-17-5-3-4-6-22(17)28/h4-9,11-13,15-16,24H,10,14H2,1-3H3,(H,33,35)(H2,31,34,36);3-8,10-12,14-16,24H,9,13H2,1-2H3,(H,33,34)(H2,30,31,35)
• InChIKey: XEDDXTWOSJUDQN-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 165.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.80
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea (CID 145475805) is 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea is CC(C)(C)NC(=O)Nc1ccc(C2=NC(CCc3ccccc3Br)C(=O)Nc3ccc(Cl)cc32)cc1.CC(C)NC(=O)Nc1ccc(C2=NC(CCc3ccccc3Br)C(=O)Nc3ccc(Cl)cc32)cc1.

What is the InChIKey of 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea?

The InChIKey is XEDDXTWOSJUDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrClN4O2.C27H26BrClN4O2/c1-28(2,3)34-27(36)31-20-12-8-18(9-13-20)25-21-16-19(30)11-15-23(21)33-26(35)24(32-25)14-10-17-6-4-5-7-22(17)29;1-16(2)30-27(35)31-20-11-7-18(8-12-20)25-21-15-19(29)10-14-23(21)33-26(34)24(32-25)13-9-17-5-3-4-6-22(17)28/h4-9,11-13,15-16,24H,10,14H2,1-3H3,(H,33,35)(H2,31,34,36);3-8,10-12,14-16,24H,9,13H2,1-2H3,(H,33,34)(H2,30,31,35).

What are the key properties of 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea?

1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 1121.80 g/mol, XLogP of 13.24, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 145475805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).