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

C29H33BrN4O5 — CID 118076766

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

N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076766) has the molecular formula C29H33BrN4O5 and a molecular weight of 597.51 g/mol. Its IUPAC name is N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118076766
• Molecular Formula: C29H33BrN4O5
• Molecular Weight: 597.51 g/mol
• Exact Mass: 596.16
• IUPAC Name: N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CN(C(=O)CCOC)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C29H33BrN4O5/c1-18(31-2)28(36)32-23-17-33(27(35)13-14-38-3)24-7-5-6-8-25(24)34(29(23)37)16-22-21-11-10-20(30)15-19(21)9-12-26(22)39-4/h5-12,15,18,23,31H,13-14,16-17H2,1-4H3,(H,32,36)
• InChIKey: OSTWQFDDJBZQBY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	3.62
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-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076766) is N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CN(C(=O)CCOC)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

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

The InChIKey is OSTWQFDDJBZQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O5/c1-18(31-2)28(36)32-23-17-33(27(35)13-14-38-3)24-7-5-6-8-25(24)34(29(23)37)16-22-21-11-10-20(30)15-19(21)9-12-26(22)39-4/h5-12,15,18,23,31H,13-14,16-17H2,1-4H3,(H,32,36).

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

N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 597.51 g/mol, XLogP of 3.62, 9 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-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).