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

C18H21NO3S — CID 11551679

IUPAC(4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCC1(C)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C18H21NO3S/c1-18(2)11-23(21,22)15-9-8-13(19)10-14(15)16(17(18)20)12-6-4-3-5-7-12/h3-10,16-17,20H,11,19H2,1-2H3/t16-,17-/m1/s1
InChIKeyXBMGRWFHLVBDJR-IAGOWNOFSA-N
MW331.44 g/mol
LogP2.58
Rot. Bonds1

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

(4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11551679) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11551679
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCC1(C)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C18H21NO3S/c1-18(2)11-23(21,22)15-9-8-13(19)10-14(15)16(17(18)20)12-6-4-3-5-7-12/h3-10,16-17,20H,11,19H2,1-2H3/t16-,17-/m1/s1
InChIKeyXBMGRWFHLVBDJR-IAGOWNOFSA-N
XLogP2.58
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11551679) is (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CC1(C)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is XBMGRWFHLVBDJR-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-18(2)11-23(21,22)15-9-8-13(19)10-14(15)16(17(18)20)12-6-4-3-5-7-12/h3-10,16-17,20H,11,19H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 331.44 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11551679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).