(5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol

C20H27FN4O4 — CID 118446277

IUPAC(5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol
SMILESCNc1ccc(/N=N/c2ccc(N(C)C[C@@H](F)C(O)C(O)C(O)CO)cc2)cc1
InChIInChI=1S/C20H27FN4O4/c1-22-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25(2)11-17(21)19(28)20(29)18(27)12-26/h3-10,17-20,22,26-29H,11-12H2,1-2H3/b24-23+/t17-,18?,19?,20?/m1/s1
InChIKeyLJMLZDHXKYVVNM-XDJPBBDWSA-N
MW406.46 g/mol
LogP1.99
Rot. Bonds10

About (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol

(5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol (PubChem CID 118446277) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol
PubChem CID118446277
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name(5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol
SMILESCNc1ccc(/N=N/c2ccc(N(C)C[C@@H](F)C(O)C(O)C(O)CO)cc2)cc1
InChIInChI=1S/C20H27FN4O4/c1-22-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25(2)11-17(21)19(28)20(29)18(27)12-26/h3-10,17-20,22,26-29H,11-12H2,1-2H3/b24-23+/t17-,18?,19?,20?/m1/s1
InChIKeyLJMLZDHXKYVVNM-XDJPBBDWSA-N
XLogP1.99
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol?
The IUPAC name of (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol (CID 118446277) is (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol.
What is the SMILES notation for (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol?
The canonical SMILES for (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol is CNc1ccc(/N=N/c2ccc(N(C)C[C@@H](F)C(O)C(O)C(O)CO)cc2)cc1.
What is the InChIKey of (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol?
The InChIKey is LJMLZDHXKYVVNM-XDJPBBDWSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-22-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25(2)11-17(21)19(28)20(29)18(27)12-26/h3-10,17-20,22,26-29H,11-12H2,1-2H3/b24-23+/t17-,18?,19?,20?/m1/s1.
What are the key properties of (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol?
(5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol has a molecular weight of 406.46 g/mol, XLogP of 1.99, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol is sourced from PubChem (CID 118446277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).