[(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate

C34H34N2O4 — CID 15481941

IUPAC[(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate
SMILESCOc1ccc(CCN2C[C@@H](OC(=O)c3ccccc3)C[C@@H]2CN2c3ccccc3COc3ccccc32)cc1
InChIInChI=1S/C34H34N2O4/c1-38-29-17-15-25(16-18-29)19-20-35-23-30(40-34(37)26-9-3-2-4-10-26)21-28(35)22-36-31-12-6-5-11-27(31)24-39-33-14-8-7-13-32(33)36/h2-18,28,30H,19-24H2,1H3/t28-,30+/m1/s1
InChIKeyQEENVMBZDIIRIL-DGPALRBDSA-N
MW534.66 g/mol
LogP6.27
Rot. Bonds8

About [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate

[(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate (PubChem CID 15481941) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate
PubChem CID15481941
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name[(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate
SMILESCOc1ccc(CCN2C[C@@H](OC(=O)c3ccccc3)C[C@@H]2CN2c3ccccc3COc3ccccc32)cc1
InChIInChI=1S/C34H34N2O4/c1-38-29-17-15-25(16-18-29)19-20-35-23-30(40-34(37)26-9-3-2-4-10-26)21-28(35)22-36-31-12-6-5-11-27(31)24-39-33-14-8-7-13-32(33)36/h2-18,28,30H,19-24H2,1H3/t28-,30+/m1/s1
InChIKeyQEENVMBZDIIRIL-DGPALRBDSA-N
XLogP6.27
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate (CID 15481941) is [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate is COc1ccc(CCN2C[C@@H](OC(=O)c3ccccc3)C[C@@H]2CN2c3ccccc3COc3ccccc32)cc1.
What is the InChIKey of [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate?
The InChIKey is QEENVMBZDIIRIL-DGPALRBDSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-38-29-17-15-25(16-18-29)19-20-35-23-30(40-34(37)26-9-3-2-4-10-26)21-28(35)22-36-31-12-6-5-11-27(31)24-39-33-14-8-7-13-32(33)36/h2-18,28,30H,19-24H2,1H3/t28-,30+/m1/s1.
What are the key properties of [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate?
[(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate has a molecular weight of 534.66 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 15481941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).