(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C27H37FO3S — CID 11712315

IUPAC(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCCC1(CCCCC)CS(=O)(=O)c2ccc(C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C27H37FO3S/c1-4-6-8-16-27(17-9-7-5-2)19-32(30,31)24-15-10-20(3)18-23(24)25(26(27)29)21-11-13-22(28)14-12-21/h10-15,18,25-26,29H,4-9,16-17,19H2,1-3H3/t25-,26-/m1/s1
InChIKeyIEKVOCOHLGSMDR-CLJLJLNGSA-N
MW460.66 g/mol
LogP6.56
Rot. Bonds9

About (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11712315) has the molecular formula C27H37FO3S and a molecular weight of 460.66 g/mol. Its IUPAC name is (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11712315
Molecular FormulaC27H37FO3S
Molecular Weight460.66 g/mol
Exact Mass460.24
IUPAC Name(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCCC1(CCCCC)CS(=O)(=O)c2ccc(C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C27H37FO3S/c1-4-6-8-16-27(17-9-7-5-2)19-32(30,31)24-15-10-20(3)18-23(24)25(26(27)29)21-11-13-22(28)14-12-21/h10-15,18,25-26,29H,4-9,16-17,19H2,1-3H3/t25-,26-/m1/s1
InChIKeyIEKVOCOHLGSMDR-CLJLJLNGSA-N
XLogP6.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11712315) is (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCCC1(CCCCC)CS(=O)(=O)c2ccc(C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is IEKVOCOHLGSMDR-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H37FO3S/c1-4-6-8-16-27(17-9-7-5-2)19-32(30,31)24-15-10-20(3)18-23(24)25(26(27)29)21-11-13-22(28)14-12-21/h10-15,18,25-26,29H,4-9,16-17,19H2,1-3H3/t25-,26-/m1/s1.
What are the key properties of (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 460.66 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11712315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).