N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C33H28ClF2N5O4 — CID 118076616

About N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076616) has the molecular formula C33H28ClF2N5O4 and a molecular weight of 632.07 g/mol. Its IUPAC name is N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118076616
• Molecular Formula: C33H28ClF2N5O4
• Molecular Weight: 632.07 g/mol
• Exact Mass: 631.18
• IUPAC Name: N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CN(C(=O)c2ccc(C#N)cc2)c2cc(Cl)ccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O
• InChI: InChI=1S/C33H28ClF2N5O4/c1-19(38-2)30(42)39-26-18-41(31(43)22-9-7-20(16-37)8-10-22)28-15-23(34)12-13-27(28)40(32(26)44)17-25-24-6-4-3-5-21(24)11-14-29(25)45-33(35)36/h3-15,19,26,33,38H,17-18H2,1-2H3,(H,39,42)
• InChIKey: SXXGANNPODJWEW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.07
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076616) is N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CN(C(=O)c2ccc(C#N)cc2)c2cc(Cl)ccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O.

What is the InChIKey of N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is SXXGANNPODJWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF2N5O4/c1-19(38-2)30(42)39-26-18-41(31(43)22-9-7-20(16-37)8-10-22)28-15-23(34)12-13-27(28)40(32(26)44)17-25-24-6-4-3-5-21(24)11-14-29(25)45-33(35)36/h3-15,19,26,33,38H,17-18H2,1-2H3,(H,39,42).

What are the key properties of N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 632.07 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).