(2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine

C26H25N3OS — CID 42485040

IUPAC(2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccccc1[C@H]1CCN(Cc2ccc3nccnc3c2)c2ccc(C)cc2S1
InChIInChI=1S/C26H25N3OS/c1-18-7-10-23-26(15-18)31-25(20-5-3-4-6-24(20)30-2)11-14-29(23)17-19-8-9-21-22(16-19)28-13-12-27-21/h3-10,12-13,15-16,25H,11,14,17H2,1-2H3/t25-/m1/s1
InChIKeyKHFALMCEUXGZBP-RUZDIDTESA-N
MW427.57 g/mol
LogP6.19
Rot. Bonds4

About (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine

(2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 42485040) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name(2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID42485040
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name(2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccccc1[C@H]1CCN(Cc2ccc3nccnc3c2)c2ccc(C)cc2S1
InChIInChI=1S/C26H25N3OS/c1-18-7-10-23-26(15-18)31-25(20-5-3-4-6-24(20)30-2)11-14-29(23)17-19-8-9-21-22(16-19)28-13-12-27-21/h3-10,12-13,15-16,25H,11,14,17H2,1-2H3/t25-/m1/s1
InChIKeyKHFALMCEUXGZBP-RUZDIDTESA-N
XLogP6.19
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide
CID 45237337
5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 118756941
2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 45221558
2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol
CID 42480782
6-(2,6-dimethoxyphenyl)-1-(quinoxalin-6-ylmethyl)piperidin-2-one
CID 69083291
(2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42169910
(2-methoxyphenyl)-[1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 45183381
1-[(3,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-4-ol
CID 114337768
5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 45227701
(2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42471412
2-methoxy-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol
CID 82963751
5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 45183159

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 42485040) is (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccccc1[C@H]1CCN(Cc2ccc3nccnc3c2)c2ccc(C)cc2S1.
What is the InChIKey of (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is KHFALMCEUXGZBP-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25N3OS/c1-18-7-10-23-26(15-18)31-25(20-5-3-4-6-24(20)30-2)11-14-29(23)17-19-8-9-21-22(16-19)28-13-12-27-21/h3-10,12-13,15-16,25H,11,14,17H2,1-2H3/t25-/m1/s1.
What are the key properties of (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
(2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 427.57 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 42485040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).