trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol

C20H21FN4O — CID 134402307

IUPACtrans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol
SMILES[N-]=[N+]=NC1CCC[C@@H](N2c3ccccc3CCc3cc(F)ccc32)[C@@H]1O
InChIInChI=1S/C20H21FN4O/c21-15-10-11-18-14(12-15)9-8-13-4-1-2-6-17(13)25(18)19-7-3-5-16(20(19)26)23-24-22/h1-2,4,6,10-12,16,19-20,26H,3,5,7-9H2/t16?,19-,20-/m1/s1
InChIKeyTWWYGANAYODXDU-ODFWGIBRSA-N
MW352.41 g/mol
LogP4.65
Rot. Bonds2

About trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol

trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol (PubChem CID 134402307) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol
PubChem CID134402307
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Nametrans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol
SMILES[N-]=[N+]=NC1CCC[C@@H](N2c3ccccc3CCc3cc(F)ccc32)[C@@H]1O
InChIInChI=1S/C20H21FN4O/c21-15-10-11-18-14(12-15)9-8-13-4-1-2-6-17(13)25(18)19-7-3-5-16(20(19)26)23-24-22/h1-2,4,6,10-12,16,19-20,26H,3,5,7-9H2/t16?,19-,20-/m1/s1
InChIKeyTWWYGANAYODXDU-ODFWGIBRSA-N
XLogP4.65
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3aS,4R,7aR)-4-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;(1S,2S,6R)-2-azido-6-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol
CID 162198860
(3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol
CID 140905142
trans-(1S,6R)-2-azido-6-(3,6-difluorocarbazol-9-yl)cyclohexan-1-ol
CID 134238529
(1R,2S,3R)-3-azidocyclohexane-1,2-diol
CID 13427856
3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol
CID 123603368
(2R,3R)-3-azido-1,2,3,4-tetrahydronaphthalen-2-ol
CID 15637840
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111240
(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592655
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592384
(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
CID 19833405

Frequently Asked Questions

What is the IUPAC name of trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol (CID 134402307) is trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol is [N-]=[N+]=NC1CCC[C@@H](N2c3ccccc3CCc3cc(F)ccc32)[C@@H]1O.
What is the InChIKey of trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol?
The InChIKey is TWWYGANAYODXDU-ODFWGIBRSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-15-10-11-18-14(12-15)9-8-13-4-1-2-6-17(13)25(18)19-7-3-5-16(20(19)26)23-24-22/h1-2,4,6,10-12,16,19-20,26H,3,5,7-9H2/t16?,19-,20-/m1/s1.
What are the key properties of trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol?
trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol has a molecular weight of 352.41 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol is sourced from PubChem (CID 134402307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).