N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C33H29F2N5O4 — CID 118076806

About N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076806) has the molecular formula C33H29F2N5O4 and a molecular weight of 597.62 g/mol. Its IUPAC name is N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118076806
• Molecular Formula: C33H29F2N5O4
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.22
• IUPAC Name: N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O
• InChI: InChI=1S/C33H29F2N5O4/c1-20(37-2)30(41)38-26-19-40(31(42)23-13-11-21(17-36)12-14-23)28-10-6-5-9-27(28)39(32(26)43)18-25-24-8-4-3-7-22(24)15-16-29(25)44-33(34)35/h3-16,20,26,33,37H,18-19H2,1-2H3,(H,38,41)
• InChIKey: MYOBQHKFHNAVIK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076806) is N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O.

What is the InChIKey of N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is MYOBQHKFHNAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O4/c1-20(37-2)30(41)38-26-19-40(31(42)23-13-11-21(17-36)12-14-23)28-10-6-5-9-27(28)39(32(26)43)18-25-24-8-4-3-7-22(24)15-16-29(25)44-33(34)35/h3-16,20,26,33,37H,18-19H2,1-2H3,(H,38,41).

What are the key properties of N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 597.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).