ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate

C46H57ClN2O6 — CID 68987202

IUPACethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2cccc(OCCCN(CCCc3ccccc3)CCCc3ccccc3)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C46H57ClN2O6/c1-6-53-42(50)32-41-45(51)49(33-46(2,3)4)39-26-25-36(47)31-38(39)43(55-41)37-23-13-24-40(44(37)52-5)54-30-16-29-48(27-14-21-34-17-9-7-10-18-34)28-15-22-35-19-11-8-12-20-35/h7-13,17-20,23-26,31,41,43H,6,14-16,21-22,27-30,32-33H2,1-5H3/t41-,43-/m0/s1
InChIKeyRDIYPXOWBJLTNI-LFCBDPIKSA-N
MW769.42 g/mol
LogP9.51
Rot. Bonds19

About ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 68987202) has the molecular formula C46H57ClN2O6 and a molecular weight of 769.42 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
PubChem CID68987202
Molecular FormulaC46H57ClN2O6
Molecular Weight769.42 g/mol
Exact Mass768.39
IUPAC Nameethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2cccc(OCCCN(CCCc3ccccc3)CCCc3ccccc3)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C46H57ClN2O6/c1-6-53-42(50)32-41-45(51)49(33-46(2,3)4)39-26-25-36(47)31-38(39)43(55-41)37-23-13-24-40(44(37)52-5)54-30-16-29-48(27-14-21-34-17-9-7-10-18-34)28-15-22-35-19-11-8-12-20-35/h7-13,17-20,23-26,31,41,43H,6,14-16,21-22,27-30,32-33H2,1-5H3/t41-,43-/m0/s1
InChIKeyRDIYPXOWBJLTNI-LFCBDPIKSA-N
XLogP9.51
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.42
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (CID 68987202) is ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H](c2cccc(OCCCN(CCCc3ccccc3)CCCc3ccccc3)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.
What is the InChIKey of ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is RDIYPXOWBJLTNI-LFCBDPIKSA-N. The full InChI is InChI=1S/C46H57ClN2O6/c1-6-53-42(50)32-41-45(51)49(33-46(2,3)4)39-26-25-36(47)31-38(39)43(55-41)37-23-13-24-40(44(37)52-5)54-30-16-29-48(27-14-21-34-17-9-7-10-18-34)28-15-22-35-19-11-8-12-20-35/h7-13,17-20,23-26,31,41,43H,6,14-16,21-22,27-30,32-33H2,1-5H3/t41-,43-/m0/s1.
What are the key properties of ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 769.42 g/mol, XLogP of 9.51, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 68987202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).