(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium

C13H18FN4O+ — CID 102198311

IUPAC(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
SMILES[N-]=[N+]=N[C@@H]1C[NH2+]C[C@@H](F)C[C@H]1OCc1ccccc1
InChIInChI=1S/C13H17FN4O/c14-11-6-13(12(17-18-15)8-16-7-11)19-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/p+1/t11-,12+,13+/m0/s1
InChIKeyRLUPNOAKOQAWHC-YNEHKIRRSA-O
MW265.31 g/mol
LogP1.56
Rot. Bonds4

About (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium

(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium (PubChem CID 102198311) has the molecular formula C13H18FN4O+ and a molecular weight of 265.31 g/mol. Its IUPAC name is (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium.

Molecular Properties

Compound Name(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
PubChem CID102198311
Molecular FormulaC13H18FN4O+
Molecular Weight265.31 g/mol
Exact Mass265.15
IUPAC Name(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
SMILES[N-]=[N+]=N[C@@H]1C[NH2+]C[C@@H](F)C[C@H]1OCc1ccccc1
InChIInChI=1S/C13H17FN4O/c14-11-6-13(12(17-18-15)8-16-7-11)19-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/p+1/t11-,12+,13+/m0/s1
InChIKeyRLUPNOAKOQAWHC-YNEHKIRRSA-O
XLogP1.56
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(3R,4R,6R)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
CID 102198313
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol
CID 122224429
tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 71524465
(2S,3R,5S,6R)-5-azido-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 101123036
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
(2-azido-4-phenylmethoxycyclopentyl) acetate
CID 126646228
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane
CID 54341772
(3R,4S,5R,6R)-5-azido-2-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 11057757
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
(3-azidocyclobutyl)methoxymethylbenzene
CID 86035077

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium?
The IUPAC name of (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium (CID 102198311) is (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium.
What is the SMILES notation for (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium?
The canonical SMILES for (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium is [N-]=[N+]=N[C@@H]1C[NH2+]C[C@@H](F)C[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium?
The InChIKey is RLUPNOAKOQAWHC-YNEHKIRRSA-O. The full InChI is InChI=1S/C13H17FN4O/c14-11-6-13(12(17-18-15)8-16-7-11)19-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/p+1/t11-,12+,13+/m0/s1.
What are the key properties of (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium?
(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium has a molecular weight of 265.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium is sourced from PubChem (CID 102198311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).