dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate

C65H84F4K2N6O22 — CID 161266841

IUPACdipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate
SMILESCO.CO.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(OCc1ccccc1)N1CCC[C@@H](O)[C@@H](F)C1.O=C(OCc1ccccc1)N1CCC[C@@H](O)[C@H](F)C1.O=C(O[C@@H]1CCCN(C(=O)OCc2ccccc2)C[C@@H]1F)c1ccc([N+](=O)[O-])cc1.O=CO[O-].O[C@@H]1CCCNC[C@@H]1F.[H-].[K+].[K+]
InChIInChI=1S/C21H21FN2O6.2C14H18FNO3.C7H5NO4.C6H12FNO.CH2O3.2CH4O.2K.H/c22-18-13-23(21(26)29-14-15-5-2-1-3-6-15)12-4-7-19(18)30-20(25)16-8-10-17(11-9-16)24(27)28;2*15-12-9-16(8-4-7-13(12)17)14(18)19-10-11-5-2-1-3-6-11;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-4-8-3-1-2-6(5)9;2-1-4-3;2*1-2;;;/h1-3,5-6,8-11,18-19H,4,7,12-14H2;2*1-3,5-6,12-13,17H,4,7-10H2;1-4H,(H,9,10);5-6,8-9H,1-4H2;1,3H;2*2H,1H3;;;/q;;;;;;;;2*+1;-1/p-1/t18-,19+;12-,13+;12-,13-;;5-,6+;;;;;;/m001.0....../s1
InChIKeyCJJZMFRONAITOR-QJNPWQRDSA-M
MW1455.59 g/mol
LogP1.26
Rot. Bonds12

About dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate

dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate (PubChem CID 161266841) has the molecular formula C65H84F4K2N6O22 and a molecular weight of 1455.59 g/mol. Its IUPAC name is dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate.

Molecular Properties

Compound Namedipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate
PubChem CID161266841
Molecular FormulaC65H84F4K2N6O22
Molecular Weight1455.59 g/mol
Exact Mass1454.48
IUPAC Namedipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate
SMILESCO.CO.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(OCc1ccccc1)N1CCC[C@@H](O)[C@@H](F)C1.O=C(OCc1ccccc1)N1CCC[C@@H](O)[C@H](F)C1.O=C(O[C@@H]1CCCN(C(=O)OCc2ccccc2)C[C@@H]1F)c1ccc([N+](=O)[O-])cc1.O=CO[O-].O[C@@H]1CCCNC[C@@H]1F.[H-].[K+].[K+]
InChIInChI=1S/C21H21FN2O6.2C14H18FNO3.C7H5NO4.C6H12FNO.CH2O3.2CH4O.2K.H/c22-18-13-23(21(26)29-14-15-5-2-1-3-6-15)12-4-7-19(18)30-20(25)16-8-10-17(11-9-16)24(27)28;2*15-12-9-16(8-4-7-13(12)17)14(18)19-10-11-5-2-1-3-6-11;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-4-8-3-1-2-6(5)9;2-1-4-3;2*1-2;;;/h1-3,5-6,8-11,18-19H,4,7,12-14H2;2*1-3,5-6,12-13,17H,4,7-10H2;1-4H,(H,9,10);5-6,8-9H,1-4H2;1,3H;2*2H,1H3;;;/q;;;;;;;;2*+1;-1/p-1/t18-,19+;12-,13+;12-,13-;;5-,6+;;;;;;/m001.0....../s1
InChIKeyCJJZMFRONAITOR-QJNPWQRDSA-M
XLogP1.26
TPSA401.04 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.59
LogP ≤ 51.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
CID 159488111
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283586
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
3-methylpiperidine;4-nitrobenzoic acid
CID 153399011
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063

Frequently Asked Questions

What is the IUPAC name of dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate?
The IUPAC name of dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate (CID 161266841) is dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate.
What is the SMILES notation for dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate?
The canonical SMILES for dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate is CO.CO.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(OCc1ccccc1)N1CCC[C@@H](O)[C@@H](F)C1.O=C(OCc1ccccc1)N1CCC[C@@H](O)[C@H](F)C1.O=C(O[C@@H]1CCCN(C(=O)OCc2ccccc2)C[C@@H]1F)c1ccc([N+](=O)[O-])cc1.O=CO[O-].O[C@@H]1CCCNC[C@@H]1F.[H-].[K+].[K+].
What is the InChIKey of dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate?
The InChIKey is CJJZMFRONAITOR-QJNPWQRDSA-M. The full InChI is InChI=1S/C21H21FN2O6.2C14H18FNO3.C7H5NO4.C6H12FNO.CH2O3.2CH4O.2K.H/c22-18-13-23(21(26)29-14-15-5-2-1-3-6-15)12-4-7-19(18)30-20(25)16-8-10-17(11-9-16)24(27)28;2*15-12-9-16(8-4-7-13(12)17)14(18)19-10-11-5-2-1-3-6-11;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-4-8-3-1-2-6(5)9;2-1-4-3;2*1-2;;;/h1-3,5-6,8-11,18-19H,4,7,12-14H2;2*1-3,5-6,12-13,17H,4,7-10H2;1-4H,(H,9,10);5-6,8-9H,1-4H2;1,3H;2*2H,1H3;;;/q;;;;;;;;2*+1;-1/p-1/t18-,19+;12-,13+;12-,13-;;5-,6+;;;;;;/m001.0....../s1.
What are the key properties of dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate?
dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate has a molecular weight of 1455.59 g/mol, XLogP of 1.26, 12 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate is sourced from PubChem (CID 161266841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).