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

C26H26Cl2N2O — CID 69220881

IUPAC9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
SMILESClc1ccc(CCN2CCCC2CN2c3cc(Cl)ccc3COc3ccccc32)cc1
InChIInChI=1S/C26H26Cl2N2O/c27-21-10-7-19(8-11-21)13-15-29-14-3-4-23(29)17-30-24-5-1-2-6-26(24)31-18-20-9-12-22(28)16-25(20)30/h1-2,5-12,16,23H,3-4,13-15,17-18H2
InChIKeyIDVBDUHHCKTYPN-UHFFFAOYSA-N
MW453.41 g/mol
LogP6.73
Rot. Bonds5

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

9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (PubChem CID 69220881) has the molecular formula C26H26Cl2N2O and a molecular weight of 453.41 g/mol. Its IUPAC name is 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
PubChem CID69220881
Molecular FormulaC26H26Cl2N2O
Molecular Weight453.41 g/mol
Exact Mass452.14
IUPAC Name9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
SMILESClc1ccc(CCN2CCCC2CN2c3cc(Cl)ccc3COc3ccccc32)cc1
InChIInChI=1S/C26H26Cl2N2O/c27-21-10-7-19(8-11-21)13-15-29-14-3-4-23(29)17-30-24-5-1-2-6-26(24)31-18-20-9-12-22(28)16-25(20)30/h1-2,5-12,16,23H,3-4,13-15,17-18H2
InChIKeyIDVBDUHHCKTYPN-UHFFFAOYSA-N
XLogP6.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (CID 69220881) is 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is Clc1ccc(CCN2CCCC2CN2c3cc(Cl)ccc3COc3ccccc32)cc1.
What is the InChIKey of 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is IDVBDUHHCKTYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O/c27-21-10-7-19(8-11-21)13-15-29-14-3-4-23(29)17-30-24-5-1-2-6-26(24)31-18-20-9-12-22(28)16-25(20)30/h1-2,5-12,16,23H,3-4,13-15,17-18H2.
What are the key properties of 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 453.41 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 69220881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).