[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium

C25H35FNO3S+ — CID 59890351

IUPAC[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium
SMILESCCCCC1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc([N+](C)(C)C)cc2)[C@H]1O
InChIInChI=1S/C25H35FNO3S/c1-6-8-15-25(7-2)17-31(29,30)22-14-11-19(26)16-21(22)23(24(25)28)18-9-12-20(13-10-18)27(3,4)5/h9-14,16,23-24,28H,6-8,15,17H2,1-5H3/q+1/t23-,24-,25?/m1/s1
InChIKeyVRKCTOBTZWJKJE-AEAWWFNXSA-N
MW448.62 g/mol
LogP4.89
Rot. Bonds6

About [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium

[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium (PubChem CID 59890351) has the molecular formula C25H35FNO3S+ and a molecular weight of 448.62 g/mol. Its IUPAC name is [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium
PubChem CID59890351
Molecular FormulaC25H35FNO3S+
Molecular Weight448.62 g/mol
Exact Mass448.23
IUPAC Name[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium
SMILESCCCCC1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc([N+](C)(C)C)cc2)[C@H]1O
InChIInChI=1S/C25H35FNO3S/c1-6-8-15-25(7-2)17-31(29,30)22-14-11-19(26)16-21(22)23(24(25)28)18-9-12-20(13-10-18)27(3,4)5/h9-14,16,23-24,28H,6-8,15,17H2,1-5H3/q+1/t23-,24-,25?/m1/s1
InChIKeyVRKCTOBTZWJKJE-AEAWWFNXSA-N
XLogP4.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium with MolForge

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Related Compounds

(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
CID 54358531
(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrosophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 89130450
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11712315
(4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59893806
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54027708
azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane
CID 160864380
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54200974
3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22325238
(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59890356
[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium iodide
CID 67454625
3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20728430
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11583698

Frequently Asked Questions

What is the IUPAC name of [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium?
The IUPAC name of [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium (CID 59890351) is [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium is CCCCC1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc([N+](C)(C)C)cc2)[C@H]1O.
What is the InChIKey of [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium?
The InChIKey is VRKCTOBTZWJKJE-AEAWWFNXSA-N. The full InChI is InChI=1S/C25H35FNO3S/c1-6-8-15-25(7-2)17-31(29,30)22-14-11-19(26)16-21(22)23(24(25)28)18-9-12-20(13-10-18)27(3,4)5/h9-14,16,23-24,28H,6-8,15,17H2,1-5H3/q+1/t23-,24-,25?/m1/s1.
What are the key properties of [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium?
[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium has a molecular weight of 448.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium is sourced from PubChem (CID 59890351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).