7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one

C26H28F2N6O3 — CID 21441609

About 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one

7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one (PubChem CID 21441609) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one.

Molecular Properties

• Compound Name: 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
• PubChem CID: 21441609
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
• SMILES: CCCN(CCC)CCCc1nnc2n(c1=O)-c1ccc([N+](=O)[O-])cc1C(c1c(F)cccc1F)=NC2
• InChI: InChI=1S/C26H28F2N6O3/c1-3-12-32(13-4-2)14-6-9-21-26(35)33-22-11-10-17(34(36)37)15-18(22)25(29-16-23(33)31-30-21)24-19(27)7-5-8-20(24)28/h5,7-8,10-11,15H,3-4,6,9,12-14,16H2,1-2H3
• InChIKey: VGLIAHKRVWEFMN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 106.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?

The IUPAC name of 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one (CID 21441609) is 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one.

What is the SMILES notation for 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?

The canonical SMILES for 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one is CCCN(CCC)CCCc1nnc2n(c1=O)-c1ccc([N+](=O)[O-])cc1C(c1c(F)cccc1F)=NC2.

What is the InChIKey of 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?

The InChIKey is VGLIAHKRVWEFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-3-12-32(13-4-2)14-6-9-21-26(35)33-22-11-10-17(34(36)37)15-18(22)25(29-16-23(33)31-30-21)24-19(27)7-5-8-20(24)28/h5,7-8,10-11,15H,3-4,6,9,12-14,16H2,1-2H3.

What are the key properties of 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?

7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one has a molecular weight of 510.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 21441609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).