[(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate

C19H17Cl2NO6 — CID 69155821

IUPAC[(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate
SMILESCOc1cc(Cl)cc([C@@H]2O[C@@H](OC(C)=O)C(=O)Nc3ccc(Cl)cc32)c1OC
InChIInChI=1S/C19H17Cl2NO6/c1-9(23)27-19-18(24)22-14-5-4-10(20)6-12(14)16(28-19)13-7-11(21)8-15(25-2)17(13)26-3/h4-8,16,19H,1-3H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyOXDRWVQBDVRJBP-VQIMIIECSA-N
MW426.25 g/mol
LogP3.96
Rot. Bonds4

About [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate

[(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate (PubChem CID 69155821) has the molecular formula C19H17Cl2NO6 and a molecular weight of 426.25 g/mol. Its IUPAC name is [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate
PubChem CID69155821
Molecular FormulaC19H17Cl2NO6
Molecular Weight426.25 g/mol
Exact Mass425.04
IUPAC Name[(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate
SMILESCOc1cc(Cl)cc([C@@H]2O[C@@H](OC(C)=O)C(=O)Nc3ccc(Cl)cc32)c1OC
InChIInChI=1S/C19H17Cl2NO6/c1-9(23)27-19-18(24)22-14-5-4-10(20)6-12(14)16(28-19)13-7-11(21)8-15(25-2)17(13)26-3/h4-8,16,19H,1-3H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyOXDRWVQBDVRJBP-VQIMIIECSA-N
XLogP3.96
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate?
The IUPAC name of [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate (CID 69155821) is [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate is COc1cc(Cl)cc([C@@H]2O[C@@H](OC(C)=O)C(=O)Nc3ccc(Cl)cc32)c1OC.
What is the InChIKey of [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate?
The InChIKey is OXDRWVQBDVRJBP-VQIMIIECSA-N. The full InChI is InChI=1S/C19H17Cl2NO6/c1-9(23)27-19-18(24)22-14-5-4-10(20)6-12(14)16(28-19)13-7-11(21)8-15(25-2)17(13)26-3/h4-8,16,19H,1-3H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate?
[(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate has a molecular weight of 426.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-7-chloro-5-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl] acetate is sourced from PubChem (CID 69155821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).