(3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine

C23H30BrNO2S — CID 67466592

IUPAC(3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
SMILESCCCC[C@]1(CC)CSc2cc(CBr)c(OC)cc2[C@@H](c2ccccc2)N1O
InChIInChI=1S/C23H30BrNO2S/c1-4-6-12-23(5-2)16-28-21-13-18(15-24)20(27-3)14-19(21)22(25(23)26)17-10-8-7-9-11-17/h7-11,13-14,22,26H,4-6,12,15-16H2,1-3H3/t22-,23-/m1/s1
InChIKeyZVFZESQENHKDOG-DHIUTWEWSA-N
MW464.47 g/mol
LogP6.82
Rot. Bonds7

About (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine

(3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine (PubChem CID 67466592) has the molecular formula C23H30BrNO2S and a molecular weight of 464.47 g/mol. Its IUPAC name is (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name(3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
PubChem CID67466592
Molecular FormulaC23H30BrNO2S
Molecular Weight464.47 g/mol
Exact Mass463.12
IUPAC Name(3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
SMILESCCCC[C@]1(CC)CSc2cc(CBr)c(OC)cc2[C@@H](c2ccccc2)N1O
InChIInChI=1S/C23H30BrNO2S/c1-4-6-12-23(5-2)16-28-21-13-18(15-24)20(27-3)14-19(21)22(25(23)26)17-10-8-7-9-11-17/h7-11,13-14,22,26H,4-6,12,15-16H2,1-3H3/t22-,23-/m1/s1
InChIKeyZVFZESQENHKDOG-DHIUTWEWSA-N
XLogP6.82
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine with MolForge

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Launch Full Analysis

Related Compounds

(3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
CID 54480020
(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol
CID 67015343
(3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol
CID 142644320
(3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 153171443
(3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 146439447
3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
CID 54429811
(3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 164775894
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
CID 67464286
4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid
CID 67465956
2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid
CID 87408896
1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one
CID 67694380
2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid
CID 87410640

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine?
The IUPAC name of (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine (CID 67466592) is (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine.
What is the SMILES notation for (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine?
The canonical SMILES for (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine is CCCC[C@]1(CC)CSc2cc(CBr)c(OC)cc2[C@@H](c2ccccc2)N1O.
What is the InChIKey of (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine?
The InChIKey is ZVFZESQENHKDOG-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H30BrNO2S/c1-4-6-12-23(5-2)16-28-21-13-18(15-24)20(27-3)14-19(21)22(25(23)26)17-10-8-7-9-11-17/h7-11,13-14,22,26H,4-6,12,15-16H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine?
(3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine has a molecular weight of 464.47 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 67466592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).