[3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone

C28H26F3N4O7P — CID 163913000

About [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone

[3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 163913000) has the molecular formula C28H26F3N4O7P and a molecular weight of 618.51 g/mol. Its IUPAC name is [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone
• PubChem CID: 163913000
• Molecular Formula: C28H26F3N4O7P
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.15
• IUPAC Name: [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone
• SMILES: O=C(c1cccc(Oc2cc(COc3c(F)cc(COP(=O)(N4CC4)N4CC4)cc3F)ccc2[N+](=O)[O-])c1)N1CC(F)C1
• InChI: InChI=1S/C28H26F3N4O7P/c29-21-14-32(15-21)28(36)20-2-1-3-22(13-20)42-26-12-18(4-5-25(26)35(37)38)16-40-27-23(30)10-19(11-24(27)31)17-41-43(39,33-6-7-33)34-8-9-34/h1-5,10-13,21H,6-9,14-17H2
• InChIKey: QTUSYDNXHWPVQQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 114.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone?

The IUPAC name of [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone (CID 163913000) is [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone.

What is the SMILES notation for [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone?

The canonical SMILES for [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone is O=C(c1cccc(Oc2cc(COc3c(F)cc(COP(=O)(N4CC4)N4CC4)cc3F)ccc2[N+](=O)[O-])c1)N1CC(F)C1.

What is the InChIKey of [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone?

The InChIKey is QTUSYDNXHWPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N4O7P/c29-21-14-32(15-21)28(36)20-2-1-3-22(13-20)42-26-12-18(4-5-25(26)35(37)38)16-40-27-23(30)10-19(11-24(27)31)17-41-43(39,33-6-7-33)34-8-9-34/h1-5,10-13,21H,6-9,14-17H2.

What are the key properties of [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone?

[3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 618.51 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 163913000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).