methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate

C26H31ClN2O5S — CID 143456074

IUPACmethyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(CC2O[C@H](C3=C(OC)C(OC)=CCC3)c3cc(Cl)ccc3N[C@@H]2C)s1
InChIInChI=1S/C26H31ClN2O5S/c1-15-22(13-23-28-14-17(35-23)9-11-24(30)32-3)34-25(19-12-16(27)8-10-20(19)29-15)18-6-5-7-21(31-2)26(18)33-4/h7-8,10,12,14-15,22,25,29H,5-6,9,11,13H2,1-4H3/t15-,22?,25-/m1/s1
InChIKeyNNZAZPRKTRQFTE-OTKHRCEQSA-N
MW519.06 g/mol
LogP5.61
Rot. Bonds8

About methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate (PubChem CID 143456074) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
PubChem CID143456074
Molecular FormulaC26H31ClN2O5S
Molecular Weight519.06 g/mol
Exact Mass518.16
IUPAC Namemethyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(CC2O[C@H](C3=C(OC)C(OC)=CCC3)c3cc(Cl)ccc3N[C@@H]2C)s1
InChIInChI=1S/C26H31ClN2O5S/c1-15-22(13-23-28-14-17(35-23)9-11-24(30)32-3)34-25(19-12-16(27)8-10-20(19)29-15)18-6-5-7-21(31-2)26(18)33-4/h7-8,10,12,14-15,22,25,29H,5-6,9,11,13H2,1-4H3/t15-,22?,25-/m1/s1
InChIKeyNNZAZPRKTRQFTE-OTKHRCEQSA-N
XLogP5.61
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.06
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate 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 methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate (CID 143456074) is methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc(CC2O[C@H](C3=C(OC)C(OC)=CCC3)c3cc(Cl)ccc3N[C@@H]2C)s1.
What is the InChIKey of methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is NNZAZPRKTRQFTE-OTKHRCEQSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-15-22(13-23-28-14-17(35-23)9-11-24(30)32-3)34-25(19-12-16(27)8-10-20(19)29-15)18-6-5-7-21(31-2)26(18)33-4/h7-8,10,12,14-15,22,25,29H,5-6,9,11,13H2,1-4H3/t15-,22?,25-/m1/s1.
What are the key properties of methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 519.06 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 143456074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).