(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one

C40H52Cl2N4O5 — CID 68991234

IUPAC(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1c(OCCCN(C)CCCc2ccccc2Cl)cccc1[C@H]1O[C@H](CC(=O)N2CCNCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C40H52Cl2N4O5/c1-40(2,3)27-46-33-17-16-29(41)25-31(33)37(51-35(39(46)48)26-36(47)45-22-18-43-19-23-45)30-13-8-15-34(38(30)49-5)50-24-10-21-44(4)20-9-12-28-11-6-7-14-32(28)42/h6-8,11,13-17,25,35,37,43H,9-10,12,18-24,26-27H2,1-5H3/t35-,37-/m1/s1
InChIKeyCUFSNRCBTZVCNV-ZEEKBPLESA-N
MW739.78 g/mol
LogP7.02
Rot. Bonds14

About (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one

(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 68991234) has the molecular formula C40H52Cl2N4O5 and a molecular weight of 739.78 g/mol. Its IUPAC name is (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one
PubChem CID68991234
Molecular FormulaC40H52Cl2N4O5
Molecular Weight739.78 g/mol
Exact Mass738.33
IUPAC Name(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1c(OCCCN(C)CCCc2ccccc2Cl)cccc1[C@H]1O[C@H](CC(=O)N2CCNCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C40H52Cl2N4O5/c1-40(2,3)27-46-33-17-16-29(41)25-31(33)37(51-35(39(46)48)26-36(47)45-22-18-43-19-23-45)30-13-8-15-34(38(30)49-5)50-24-10-21-44(4)20-9-12-28-11-6-7-14-32(28)42/h6-8,11,13-17,25,35,37,43H,9-10,12,18-24,26-27H2,1-5H3/t35-,37-/m1/s1
InChIKeyCUFSNRCBTZVCNV-ZEEKBPLESA-N
XLogP7.02
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.78
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one (CID 68991234) is (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one is COc1c(OCCCN(C)CCCc2ccccc2Cl)cccc1[C@H]1O[C@H](CC(=O)N2CCNCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.
What is the InChIKey of (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is CUFSNRCBTZVCNV-ZEEKBPLESA-N. The full InChI is InChI=1S/C40H52Cl2N4O5/c1-40(2,3)27-46-33-17-16-29(41)25-31(33)37(51-35(39(46)48)26-36(47)45-22-18-43-19-23-45)30-13-8-15-34(38(30)49-5)50-24-10-21-44(4)20-9-12-28-11-6-7-14-32(28)42/h6-8,11,13-17,25,35,37,43H,9-10,12,18-24,26-27H2,1-5H3/t35-,37-/m1/s1.
What are the key properties of (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one?
(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 739.78 g/mol, XLogP of 7.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propyl-methylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 68991234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).