1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine

C15H22FN5O — CID 71066428

IUPAC1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine
SMILESCO[C@H](c1ccc(CN2CCNCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H22FN5O/c1-22-15(14(10-16)19-20-17)13-4-2-12(3-5-13)11-21-8-6-18-7-9-21/h2-5,14-15,18H,6-11H2,1H3/t14-,15-/m1/s1
InChIKeyFGLRFGWZYQSMQE-HUUCEWRRSA-N
MW307.37 g/mol
LogP2.43
Rot. Bonds7

About 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine

1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine (PubChem CID 71066428) has the molecular formula C15H22FN5O and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine
PubChem CID71066428
Molecular FormulaC15H22FN5O
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC Name1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine
SMILESCO[C@H](c1ccc(CN2CCNCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H22FN5O/c1-22-15(14(10-16)19-20-17)13-4-2-12(3-5-13)11-21-8-6-18-7-9-21/h2-5,14-15,18H,6-11H2,1H3/t14-,15-/m1/s1
InChIKeyFGLRFGWZYQSMQE-HUUCEWRRSA-N
XLogP2.43
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine?
The IUPAC name of 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine (CID 71066428) is 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine is CO[C@H](c1ccc(CN2CCNCC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine?
The InChIKey is FGLRFGWZYQSMQE-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H22FN5O/c1-22-15(14(10-16)19-20-17)13-4-2-12(3-5-13)11-21-8-6-18-7-9-21/h2-5,14-15,18H,6-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine?
1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine has a molecular weight of 307.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine is sourced from PubChem (CID 71066428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).