N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C37H39BrN4O5 — CID 118076820

About N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076820) has the molecular formula C37H39BrN4O5 and a molecular weight of 699.65 g/mol. Its IUPAC name is N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118076820
• Molecular Formula: C37H39BrN4O5
• Molecular Weight: 699.65 g/mol
• Exact Mass: 698.21
• IUPAC Name: N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CN(C(=O)c2ccc(C(=O)C(C)(C)C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C37H39BrN4O5/c1-22(39-5)34(44)40-29-21-42(35(45)24-13-11-23(12-14-24)33(43)37(2,3)4)31-10-8-7-9-30(31)41(36(29)46)20-28-27-17-16-26(38)19-25(27)15-18-32(28)47-6/h7-19,22,29,39H,20-21H2,1-6H3,(H,40,44)
• InChIKey: MUQICRLQVBPRHX-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076820) is N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CN(C(=O)c2ccc(C(=O)C(C)(C)C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is MUQICRLQVBPRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39BrN4O5/c1-22(39-5)34(44)40-29-21-42(35(45)24-13-11-23(12-14-24)33(43)37(2,3)4)31-10-8-7-9-30(31)41(36(29)46)20-28-27-17-16-26(38)19-25(27)15-18-32(28)47-6/h7-19,22,29,39H,20-21H2,1-6H3,(H,40,44).

What are the key properties of N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 699.65 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).