9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine

C29H32ClN3O2 — CID 69200201

IUPAC9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine
SMILESClc1ccc2c(c1)N(C1CCN(CCc3cccc(N4CCOCC4)c3)C1)c1ccccc1OC2
InChIInChI=1S/C29H32ClN3O2/c30-24-9-8-23-21-35-29-7-2-1-6-27(29)33(28(23)19-24)26-11-13-31(20-26)12-10-22-4-3-5-25(18-22)32-14-16-34-17-15-32/h1-9,18-19,26H,10-17,20-21H2
InChIKeyZQERXXFMNXGDDY-UHFFFAOYSA-N
MW490.05 g/mol
LogP5.52
Rot. Bonds5

About 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine

9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine (PubChem CID 69200201) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine
PubChem CID69200201
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC Name9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine
SMILESClc1ccc2c(c1)N(C1CCN(CCc3cccc(N4CCOCC4)c3)C1)c1ccccc1OC2
InChIInChI=1S/C29H32ClN3O2/c30-24-9-8-23-21-35-29-7-2-1-6-27(29)33(28(23)19-24)26-11-13-31(20-26)12-10-22-4-3-5-25(18-22)32-14-16-34-17-15-32/h1-9,18-19,26H,10-17,20-21H2
InChIKeyZQERXXFMNXGDDY-UHFFFAOYSA-N
XLogP5.52
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine (CID 69200201) is 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine is Clc1ccc2c(c1)N(C1CCN(CCc3cccc(N4CCOCC4)c3)C1)c1ccccc1OC2.
What is the InChIKey of 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is ZQERXXFMNXGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c30-24-9-8-23-21-35-29-7-2-1-6-27(29)33(28(23)19-24)26-11-13-31(20-26)12-10-22-4-3-5-25(18-22)32-14-16-34-17-15-32/h1-9,18-19,26H,10-17,20-21H2.
What are the key properties of 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine?
9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 490.05 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-[1-[2-(3-morpholin-4-ylphenyl)ethyl]pyrrolidin-3-yl]-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 69200201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).