[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone

C18H24FN3O4 — CID 126744668

IUPAC[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1c(CN2CCN(C(=O)C3CCCO3)C(C)C2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24FN3O4/c1-12-10-20(5-6-21(12)18(23)17-4-3-7-26-17)11-14-8-15(19)9-16(13(14)2)22(24)25/h8-9,12,17H,3-7,10-11H2,1-2H3
InChIKeySFPPZFDDVBNWQL-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.25
Rot. Bonds4

About [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone

[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 126744668) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID126744668
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1c(CN2CCN(C(=O)C3CCCO3)C(C)C2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24FN3O4/c1-12-10-20(5-6-21(12)18(23)17-4-3-7-26-17)11-14-8-15(19)9-16(13(14)2)22(24)25/h8-9,12,17H,3-7,10-11H2,1-2H3
InChIKeySFPPZFDDVBNWQL-UHFFFAOYSA-N
XLogP2.25
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5,6-dimethyl-3-pyridinyl)-2-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 162064825
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-fluoro-5-methylphenyl)ethanone
CID 160840217
[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 126744704
3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile
CID 118541372
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone
CID 161444414
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide
CID 118550171
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
CID 158293963
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one
CID 146893166
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-methylbenzamide
CID 118550191
5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118542577

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone (CID 126744668) is [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone is Cc1c(CN2CCN(C(=O)C3CCCO3)C(C)C2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is SFPPZFDDVBNWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-12-10-20(5-6-21(12)18(23)17-4-3-7-26-17)11-14-8-15(19)9-16(13(14)2)22(24)25/h8-9,12,17H,3-7,10-11H2,1-2H3.
What are the key properties of [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 365.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 126744668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).