(4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C18H18FNO5S — CID 59109049

IUPAC(4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCC1(C)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O
InChIInChI=1S/C18H18FNO5S/c1-18(2)10-26(24,25)15-7-6-12(19)9-14(15)16(17(18)21)11-4-3-5-13(8-11)20(22)23/h3-9,16-17,21H,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyNTSPJNUVQPJLDT-IAGOWNOFSA-N
MW379.41 g/mol
LogP3.04
Rot. Bonds2

About (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59109049) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59109049
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name(4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCC1(C)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O
InChIInChI=1S/C18H18FNO5S/c1-18(2)10-26(24,25)15-7-6-12(19)9-14(15)16(17(18)21)11-4-3-5-13(8-11)20(22)23/h3-9,16-17,21H,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyNTSPJNUVQPJLDT-IAGOWNOFSA-N
XLogP3.04
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59109049) is (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CC1(C)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O.
What is the InChIKey of (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is NTSPJNUVQPJLDT-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-18(2)10-26(24,25)15-7-6-12(19)9-14(15)16(17(18)21)11-4-3-5-13(8-11)20(22)23/h3-9,16-17,21H,10H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 379.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-fluoro-3,3-dimethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59109049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).