sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

C46H57Cl3N9NaO4 — CID 161347412

IUPACsodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESClCCN1CCOCC1.Clc1ccc2c(c1)C(N1CCN(CCN3CCOCC3)CC1)=Nc1ccccc1O2.Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2.[NH2-].[Na+]
InChIInChI=1S/C23H27ClN4O2.C17H16ClN3O.C6H12ClNO.H2N.Na/c24-18-5-6-21-19(17-18)23(25-20-3-1-2-4-22(20)30-21)28-11-9-26(10-12-28)7-8-27-13-15-29-16-14-27;18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15;7-1-2-8-3-5-9-6-4-8;;/h1-6,17H,7-16H2;1-6,11,19H,7-10H2;1-6H2;1H2;/q;;;-1;+1
InChIKeyVNMHZMUHIRZIEQ-UHFFFAOYSA-N
MW929.37 g/mol
LogP5.18
Rot. Bonds5

About sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (PubChem CID 161347412) has the molecular formula C46H57Cl3N9NaO4 and a molecular weight of 929.37 g/mol. Its IUPAC name is sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Namesodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
PubChem CID161347412
Molecular FormulaC46H57Cl3N9NaO4
Molecular Weight929.37 g/mol
Exact Mass927.35
IUPAC Namesodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESClCCN1CCOCC1.Clc1ccc2c(c1)C(N1CCN(CCN3CCOCC3)CC1)=Nc1ccccc1O2.Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2.[NH2-].[Na+]
InChIInChI=1S/C23H27ClN4O2.C17H16ClN3O.C6H12ClNO.H2N.Na/c24-18-5-6-21-19(17-18)23(25-20-3-1-2-4-22(20)30-21)28-11-9-26(10-12-28)7-8-27-13-15-29-16-14-27;18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15;7-1-2-8-3-5-9-6-4-8;;/h1-6,17H,7-16H2;1-6,11,19H,7-10H2;1-6H2;1H2;/q;;;-1;+1
InChIKeyVNMHZMUHIRZIEQ-UHFFFAOYSA-N
XLogP5.18
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The IUPAC name of sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (CID 161347412) is sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is ClCCN1CCOCC1.Clc1ccc2c(c1)C(N1CCN(CCN3CCOCC3)CC1)=Nc1ccccc1O2.Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2.[NH2-].[Na+].
What is the InChIKey of sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The InChIKey is VNMHZMUHIRZIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2.C17H16ClN3O.C6H12ClNO.H2N.Na/c24-18-5-6-21-19(17-18)23(25-20-3-1-2-4-22(20)30-21)28-11-9-26(10-12-28)7-8-27-13-15-29-16-14-27;18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15;7-1-2-8-3-5-9-6-4-8;;/h1-6,17H,7-16H2;1-6,11,19H,7-10H2;1-6H2;1H2;/q;;;-1;+1.
What are the key properties of sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine has a molecular weight of 929.37 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 161347412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).