9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene

C23H21ClN2 — CID 123509116

IUPAC9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2C#Cc2ccc(Cl)cc2)CN2CCCC1C2
InChIInChI=1S/C23H21ClN2/c1-16-4-9-21-20(13-16)23-18-3-2-11-25(14-18)15-22(23)26(21)12-10-17-5-7-19(24)8-6-17/h4-9,13,18H,2-3,11,14-15H2,1H3
InChIKeyKSLDFMMIZDCQQI-UHFFFAOYSA-N
MW360.89 g/mol
LogP5.15
Rot. Bonds

About 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene

9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (PubChem CID 123509116) has the molecular formula C23H21ClN2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
PubChem CID123509116
Molecular FormulaC23H21ClN2
Molecular Weight360.89 g/mol
Exact Mass360.14
IUPAC Name9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2C#Cc2ccc(Cl)cc2)CN2CCCC1C2
InChIInChI=1S/C23H21ClN2/c1-16-4-9-21-20(13-16)23-18-3-2-11-25(14-18)15-22(23)26(21)12-10-17-5-7-19(24)8-6-17/h4-9,13,18H,2-3,11,14-15H2,1H3
InChIKeyKSLDFMMIZDCQQI-UHFFFAOYSA-N
XLogP5.15
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (CID 123509116) is 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is Cc1ccc2c(c1)c1c(n2C#Cc2ccc(Cl)cc2)CN2CCCC1C2.
What is the InChIKey of 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The InChIKey is KSLDFMMIZDCQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2/c1-16-4-9-21-20(13-16)23-18-3-2-11-25(14-18)15-22(23)26(21)12-10-17-5-7-19(24)8-6-17/h4-9,13,18H,2-3,11,14-15H2,1H3.
What are the key properties of 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene has a molecular weight of 360.89 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenyl)ethynyl]-5-methyl-9,12-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 123509116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).