1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine

C17H25FN5O4P — CID 135133598

IUPAC1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H25FN5O4P/c1-13(27-28(26,21-7-8-21)22-9-10-22)14-11-16(17(23(24)25)12-15(14)18)20-5-3-19(2)4-6-20/h11-13H,3-10H2,1-2H3
InChIKeyZAWNVHOKQQTOEU-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.30
Rot. Bonds7

About 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine

1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine (PubChem CID 135133598) has the molecular formula C17H25FN5O4P and a molecular weight of 413.39 g/mol. Its IUPAC name is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine
PubChem CID135133598
Molecular FormulaC17H25FN5O4P
Molecular Weight413.39 g/mol
Exact Mass413.16
IUPAC Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H25FN5O4P/c1-13(27-28(26,21-7-8-21)22-9-10-22)14-11-16(17(23(24)25)12-15(14)18)20-5-3-19(2)4-6-20/h11-13H,3-10H2,1-2H3
InChIKeyZAWNVHOKQQTOEU-UHFFFAOYSA-N
XLogP2.30
TPSA81.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

CID 135132989
CID 135132989
CID 135133382
CID 135133382
CID 135132981
CID 135132981
CID 135132983
CID 135132983
CID 135132984
CID 135132984
CID 135132992
CID 135132992
CID 135132997
CID 135132997
CID 135133365
CID 135133365
CID 135133368
CID 135133368
CID 135133375
CID 135133375
CID 135133383
CID 135133383
CID 135133386
CID 135133386

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine?
The IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine (CID 135133598) is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine is CC(OP(=O)(N1CC1)N1CC1)c1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine?
The InChIKey is ZAWNVHOKQQTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN5O4P/c1-13(27-28(26,21-7-8-21)22-9-10-22)14-11-16(17(23(24)25)12-15(14)18)20-5-3-19(2)4-6-20/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine?
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine has a molecular weight of 413.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-4-methylpiperazine is sourced from PubChem (CID 135133598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).