[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate

C35H40Br2ClN7O3 — CID 69374495

About [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate (PubChem CID 69374495) has the molecular formula C35H40Br2ClN7O3 and a molecular weight of 802.01 g/mol. Its IUPAC name is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate
• PubChem CID: 69374495
• Molecular Formula: C35H40Br2ClN7O3
• Molecular Weight: 802.01 g/mol
• Exact Mass: 799.12
• IUPAC Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate
• SMILES: CN(C)CCCn1c(C(Cc2ccc(Br)c(Br)c2)NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)nc2cccc(Cl)c21
• InChI: InChI=1S/C35H40Br2ClN7O3/c1-42(2)16-6-17-45-32-28(38)8-5-10-30(32)39-33(45)31(22-23-11-12-26(36)27(37)21-23)41-35(47)48-43-18-14-25(15-19-43)44-20-13-24-7-3-4-9-29(24)40-34(44)46/h3-5,7-12,21,25,31H,6,13-20,22H2,1-2H3,(H,40,46)(H,41,47)
• InChIKey: MSJCSRRRJORMMJ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.01
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate?

The IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate (CID 69374495) is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate.

What is the SMILES notation for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate?

The canonical SMILES for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate is CN(C)CCCn1c(C(Cc2ccc(Br)c(Br)c2)NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)nc2cccc(Cl)c21.

What is the InChIKey of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate?

The InChIKey is MSJCSRRRJORMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40Br2ClN7O3/c1-42(2)16-6-17-45-32-28(38)8-5-10-30(32)39-33(45)31(22-23-11-12-26(36)27(37)21-23)41-35(47)48-43-18-14-25(15-19-43)44-20-13-24-7-3-4-9-29(24)40-34(44)46/h3-5,7-12,21,25,31H,6,13-20,22H2,1-2H3,(H,40,46)(H,41,47).

What are the key properties of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate?

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate has a molecular weight of 802.01 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[1-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(3,4-dibromophenyl)ethyl]carbamate is sourced from PubChem (CID 69374495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).