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

C16H17FN4O2 — CID 129313203

IUPAC4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine
SMILESCO[C@H](c1ccc(C2=CC=CN(O)C=C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H17FN4O2/c1-23-16(15(11-17)19-20-18)14-6-4-13(5-7-14)12-3-2-9-21(22)10-8-12/h2-10,15-16,22H,11H2,1H3/t15-,16-/m1/s1
InChIKeyVRFWMFQRMHQDKG-HZPDHXFCSA-N
MW316.34 g/mol
LogP4.14
Rot. Bonds6

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

4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine (PubChem CID 129313203) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine.

Molecular Properties

Compound Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine
PubChem CID129313203
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine
SMILESCO[C@H](c1ccc(C2=CC=CN(O)C=C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H17FN4O2/c1-23-16(15(11-17)19-20-18)14-6-4-13(5-7-14)12-3-2-9-21(22)10-8-12/h2-10,15-16,22H,11H2,1H3/t15-,16-/m1/s1
InChIKeyVRFWMFQRMHQDKG-HZPDHXFCSA-N
XLogP4.14
TPSA81.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 54.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine?
The IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine (CID 129313203) is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine.
What is the SMILES notation for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine?
The canonical SMILES for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine is CO[C@H](c1ccc(C2=CC=CN(O)C=C2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine?
The InChIKey is VRFWMFQRMHQDKG-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-23-16(15(11-17)19-20-18)14-6-4-13(5-7-14)12-3-2-9-21(22)10-8-12/h2-10,15-16,22H,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine?
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine has a molecular weight of 316.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-hydroxyazepine is sourced from PubChem (CID 129313203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).