7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C26H31N3O2S — CID 29216826

IUPAC7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@@H]1CN(Cc2ccc3c(c2)CN(Cc2nc(-c4ccccc4)cs2)CCO3)C[C@H](C)O1
InChIInChI=1S/C26H31N3O2S/c1-19-13-29(14-20(2)31-19)15-21-8-9-25-23(12-21)16-28(10-11-30-25)17-26-27-24(18-32-26)22-6-4-3-5-7-22/h3-9,12,18-20H,10-11,13-17H2,1-2H3/t19-,20+
InChIKeyPKVGPEUZSHBPJM-BGYRXZFFSA-N
MW449.62 g/mol
LogP4.81
Rot. Bonds5

About 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 29216826) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID29216826
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@@H]1CN(Cc2ccc3c(c2)CN(Cc2nc(-c4ccccc4)cs2)CCO3)C[C@H](C)O1
InChIInChI=1S/C26H31N3O2S/c1-19-13-29(14-20(2)31-19)15-21-8-9-25-23(12-21)16-28(10-11-30-25)17-26-27-24(18-32-26)22-6-4-3-5-7-22/h3-9,12,18-20H,10-11,13-17H2,1-2H3/t19-,20+
InChIKeyPKVGPEUZSHBPJM-BGYRXZFFSA-N
XLogP4.81
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 29216826) is 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is C[C@@H]1CN(Cc2ccc3c(c2)CN(Cc2nc(-c4ccccc4)cs2)CCO3)C[C@H](C)O1.
What is the InChIKey of 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is PKVGPEUZSHBPJM-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-19-13-29(14-20(2)31-19)15-21-8-9-25-23(12-21)16-28(10-11-30-25)17-26-27-24(18-32-26)22-6-4-3-5-7-22/h3-9,12,18-20H,10-11,13-17H2,1-2H3/t19-,20+.
What are the key properties of 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 449.62 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 29216826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).