2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide

C20H22ClN3OS — CID 23620988

IUPAC2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide
SMILESCC[N+]([O-])(CC)CCn1nc2c3c(c(C)ccc31)Sc1cc(Cl)ccc1-2
InChIInChI=1S/C20H22ClN3OS/c1-4-24(25,5-2)11-10-23-16-9-6-13(3)20-18(16)19(22-23)15-8-7-14(21)12-17(15)26-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyIHRJJVWYJPRNNR-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.48
Rot. Bonds5

About 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide

2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide (PubChem CID 23620988) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide.

Molecular Properties

Compound Name2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide
PubChem CID23620988
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide
SMILESCC[N+]([O-])(CC)CCn1nc2c3c(c(C)ccc31)Sc1cc(Cl)ccc1-2
InChIInChI=1S/C20H22ClN3OS/c1-4-24(25,5-2)11-10-23-16-9-6-13(3)20-18(16)19(22-23)15-8-7-14(21)12-17(15)26-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyIHRJJVWYJPRNNR-UHFFFAOYSA-N
XLogP5.48
TPSA40.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide?
The IUPAC name of 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide (CID 23620988) is 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide.
What is the SMILES notation for 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide?
The canonical SMILES for 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide is CC[N+]([O-])(CC)CCn1nc2c3c(c(C)ccc31)Sc1cc(Cl)ccc1-2.
What is the InChIKey of 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide?
The InChIKey is IHRJJVWYJPRNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-4-24(25,5-2)11-10-23-16-9-6-13(3)20-18(16)19(22-23)15-8-7-14(21)12-17(15)26-20/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide?
2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide has a molecular weight of 387.94 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide is sourced from PubChem (CID 23620988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).