1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one

C18H25FN4O4 — CID 7298301

IUPAC1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(NC[C@@H]3CCCO3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25FN4O4/c1-2-18(24)22-7-5-21(6-8-22)16-11-15(14(19)10-17(16)23(25)26)20-12-13-4-3-9-27-13/h10-11,13,20H,2-9,12H2,1H3/t13-/m0/s1
InChIKeyMNKKWTDITPJODW-ZDUSSCGKSA-N
MW380.42 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one

1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 7298301) has the molecular formula C18H25FN4O4 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one
PubChem CID7298301
Molecular FormulaC18H25FN4O4
Molecular Weight380.42 g/mol
Exact Mass380.19
IUPAC Name1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(NC[C@@H]3CCCO3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25FN4O4/c1-2-18(24)22-7-5-21(6-8-22)16-11-15(14(19)10-17(16)23(25)26)20-12-13-4-3-9-27-13/h10-11,13,20H,2-9,12H2,1H3/t13-/m0/s1
InChIKeyMNKKWTDITPJODW-ZDUSSCGKSA-N
XLogP2.38
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
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'}

Analyze 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[4-fluoro-2-nitro-5-[[(2R)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one
CID 7298302
1-[4-[4-fluoro-2-nitro-5-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 5294973
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
1-[4-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121053646
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119836964
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
CID 7111564
4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 113220624

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one (CID 7298301) is 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(NC[C@@H]3CCCO3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is MNKKWTDITPJODW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25FN4O4/c1-2-18(24)22-7-5-21(6-8-22)16-11-15(14(19)10-17(16)23(25)26)20-12-13-4-3-9-27-13/h10-11,13,20H,2-9,12H2,1H3/t13-/m0/s1.
What are the key properties of 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 380.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 7298301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).