2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid

C30H35ClN2O7S — CID 23118143

IUPAC2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(C2OC(CCCc3nc(CC(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C30H35ClN2O7S/c1-30(2,17-34)16-33-22-12-11-18(31)13-21(22)27(20-7-5-8-23(38-3)28(20)39-4)40-24(29(33)37)9-6-10-25-32-19(15-41-25)14-26(35)36/h5,7-8,11-13,15,24,27,34H,6,9-10,14,16-17H2,1-4H3,(H,35,36)
InChIKeyVHTYSXBOTZYTRA-UHFFFAOYSA-N
MW603.14 g/mol
LogP5.30
Rot. Bonds12

About 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 23118143) has the molecular formula C30H35ClN2O7S and a molecular weight of 603.14 g/mol. Its IUPAC name is 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID23118143
Molecular FormulaC30H35ClN2O7S
Molecular Weight603.14 g/mol
Exact Mass602.19
IUPAC Name2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(C2OC(CCCc3nc(CC(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C30H35ClN2O7S/c1-30(2,17-34)16-33-22-12-11-18(31)13-21(22)27(20-7-5-8-23(38-3)28(20)39-4)40-24(29(33)37)9-6-10-25-32-19(15-41-25)14-26(35)36/h5,7-8,11-13,15,24,27,34H,6,9-10,14,16-17H2,1-4H3,(H,35,36)
InChIKeyVHTYSXBOTZYTRA-UHFFFAOYSA-N
XLogP5.30
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid (CID 23118143) is 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid is COc1cccc(C2OC(CCCc3nc(CC(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VHTYSXBOTZYTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O7S/c1-30(2,17-34)16-33-22-12-11-18(31)13-21(22)27(20-7-5-8-23(38-3)28(20)39-4)40-24(29(33)37)9-6-10-25-32-19(15-41-25)14-26(35)36/h5,7-8,11-13,15,24,27,34H,6,9-10,14,16-17H2,1-4H3,(H,35,36).
What are the key properties of 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 603.14 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 23118143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).