(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

C40H39F4N5O4S — CID 162198860

IUPAC(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
SMILESO=S1O[C@H]2[C@H](N3c4ccc(F)cc4CCc4cc(F)ccc43)CCC[C@H]2O1.[N-]=[N+]=N[C@H]1CCC[C@@H](N2c3ccc(F)cc3CCc3cc(F)ccc32)[C@@H]1O
InChIInChI=1S/C20H20F2N4O.C20H19F2NO3S/c21-14-6-8-17-12(10-14)4-5-13-11-15(22)7-9-18(13)26(17)19-3-1-2-16(20(19)27)24-25-23;21-14-6-8-16-12(10-14)4-5-13-11-15(22)7-9-17(13)23(16)18-2-1-3-19-20(18)26-27(24)25-19/h6-11,16,19-20,27H,1-5H2;6-11,18-20H,1-5H2/t16-,19+,20+;18-,19-,20+,27?/m01/s1
InChIKeyZRHSSSQITZXIFE-IDOJAVOZSA-N
MW761.84 g/mol
LogP8.91
Rot. Bonds3

About (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

(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 (PubChem CID 162198860) has the molecular formula C40H39F4N5O4S and a molecular weight of 761.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162198860
Molecular FormulaC40H39F4N5O4S
Molecular Weight761.84 g/mol
Exact Mass761.27
IUPAC Name(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
SMILESO=S1O[C@H]2[C@H](N3c4ccc(F)cc4CCc4cc(F)ccc43)CCC[C@H]2O1.[N-]=[N+]=N[C@H]1CCC[C@@H](N2c3ccc(F)cc3CCc3cc(F)ccc32)[C@@H]1O
InChIInChI=1S/C20H20F2N4O.C20H19F2NO3S/c21-14-6-8-17-12(10-14)4-5-13-11-15(22)7-9-18(13)26(17)19-3-1-2-16(20(19)27)24-25-23;21-14-6-8-16-12(10-14)4-5-13-11-15(22)7-9-17(13)23(16)18-2-1-3-19-20(18)26-27(24)25-19/h6-11,16,19-20,27H,1-5H2;6-11,18-20H,1-5H2/t16-,19+,20+;18-,19-,20+,27?/m01/s1
InChIKeyZRHSSSQITZXIFE-IDOJAVOZSA-N
XLogP8.91
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.84
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (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 with MolForge

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Related Compounds

trans-(1S,6R)-2-azido-6-(3-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-ol
CID 134402307
(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
4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride
CID 159297368
disodium;(3aS,4R,7aR)-4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;(1R,2S,6R)-2-amino-6-phenoxazin-10-ylcyclohexan-1-ol;azanide;(1S,2S,6R)-2-azido-6-phenoxazin-10-ylcyclohexan-1-ol;4-methylbenzenesulfonyl chloride;10H-phenoxazine;(1R,2S,3R)-3-phenoxazin-10-ylcyclohexane-1,2-diol;(1S,2R,6R)-2-phenoxazin-10-yl-6-phenylmethoxycyclohexan-1-ol;(1S,2R,6S)-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptane;thionyl dichloride;azide
CID 161335659
(1R,2S,3R)-3-azidocyclohexane-1,2-diol
CID 13427856
trans-(1S,6R)-2-azido-6-carbazol-9-ylcyclohexan-1-ol
CID 134238564
1-(2-cyclopentyl-2-oxoethyl)-6-fluoro-3,4-dihydroquinolin-2-one
CID 104751280
2,5-diazidocyclopentan-1-ol
CID 85255446
6-fluoro-2,3,3a,4-tetrahydropyrrolo[1,2-a]indol-1-one
CID 121223710
1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone
CID 102529250
[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111240

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S1O[C@H]2[C@H](N3c4ccc(F)cc4CCc4cc(F)ccc43)CCC[C@H]2O1.[N-]=[N+]=N[C@H]1CCC[C@@H](N2c3ccc(F)cc3CCc3cc(F)ccc32)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is ZRHSSSQITZXIFE-IDOJAVOZSA-N. The full InChI is InChI=1S/C20H20F2N4O.C20H19F2NO3S/c21-14-6-8-17-12(10-14)4-5-13-11-15(22)7-9-18(13)26(17)19-3-1-2-16(20(19)27)24-25-23;21-14-6-8-16-12(10-14)4-5-13-11-15(22)7-9-17(13)23(16)18-2-1-3-19-20(18)26-27(24)25-19/h6-11,16,19-20,27H,1-5H2;6-11,18-20H,1-5H2/t16-,19+,20+;18-,19-,20+,27?/m01/s1.
What are the key properties of (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?
(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 has a molecular weight of 761.84 g/mol, XLogP of 8.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162198860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).