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

C37H44BrClN4O4 — CID 118076950

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

N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118076950) has the molecular formula C37H44BrClN4O4 and a molecular weight of 724.14 g/mol. Its IUPAC name is N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 118076950
• Molecular Formula: C37H44BrClN4O4
• Molecular Weight: 724.14 g/mol
• Exact Mass: 722.22
• IUPAC Name: N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)C(=O)NC1CN(C(=O)CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
• InChI: InChI=1S/C37H43BrN4O4.ClH/c1-22(39-2)35(44)40-30-21-41(34(43)19-37-16-23-12-24(17-37)14-25(13-23)18-37)31-6-4-5-7-32(31)42(36(30)45)20-29-28-10-9-27(38)15-26(28)8-11-33(29)46-3;/h4-11,15,22-25,30,39H,12-14,16-21H2,1-3H3,(H,40,44);1H
• InChIKey: JBPHRIOCIMBFOS-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.14
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118076950) is N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)NC1CN(C(=O)CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.

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

The InChIKey is JBPHRIOCIMBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43BrN4O4.ClH/c1-22(39-2)35(44)40-30-21-41(34(43)19-37-16-23-12-24(17-37)14-25(13-23)18-37)31-6-4-5-7-32(31)42(36(30)45)20-29-28-10-9-27(38)15-26(28)8-11-33(29)46-3;/h4-11,15,22-25,30,39H,12-14,16-21H2,1-3H3,(H,40,44);1H.

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

N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 724.14 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(1-adamantyl)acetyl]-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118076950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).