5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C23H24F3N3O3 — CID 112807457

About 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 112807457) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 112807457
• Molecular Formula: C23H24F3N3O3
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.18
• IUPAC Name: 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: COc1ccc(C(NCC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)C2CC2)cc1
• InChI: InChI=1S/C23H24F3N3O3/c1-32-16-10-8-15(9-11-16)22(14-6-7-14)27-13-21(31)29-18-5-3-2-4-17(18)28-20(30)12-19(29)23(24,25)26/h2-5,8-11,14,19,22,27H,6-7,12-13H2,1H3,(H,28,30)
• InChIKey: SPGJFBIRTFBMJZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 112807457) is 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is COc1ccc(C(NCC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)C2CC2)cc1.

What is the InChIKey of 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is SPGJFBIRTFBMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-32-16-10-8-15(9-11-16)22(14-6-7-14)27-13-21(31)29-18-5-3-2-4-17(18)28-20(30)12-19(29)23(24,25)26/h2-5,8-11,14,19,22,27H,6-7,12-13H2,1H3,(H,28,30).

What are the key properties of 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 447.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 112807457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).