6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

C16H10Cl2N2O — CID 139178652

IUPAC6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESO=C1c2c(Cl)cccc2-c2nn(CCCl)c3cccc1c23
InChIInChI=1S/C16H10Cl2N2O/c17-7-8-20-12-6-2-4-10-14(12)15(19-20)9-3-1-5-11(18)13(9)16(10)21/h1-6H,7-8H2
InChIKeyKZVZQCGGVMFVJZ-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.14
Rot. Bonds2

About 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (PubChem CID 139178652) has the molecular formula C16H10Cl2N2O and a molecular weight of 317.18 g/mol. Its IUPAC name is 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
PubChem CID139178652
Molecular FormulaC16H10Cl2N2O
Molecular Weight317.18 g/mol
Exact Mass316.02
IUPAC Name6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESO=C1c2c(Cl)cccc2-c2nn(CCCl)c3cccc1c23
InChIInChI=1S/C16H10Cl2N2O/c17-7-8-20-12-6-2-4-10-14(12)15(19-20)9-3-1-5-11(18)13(9)16(10)21/h1-6H,7-8H2
InChIKeyKZVZQCGGVMFVJZ-UHFFFAOYSA-N
XLogP4.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one with MolForge

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Related Compounds

14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 46907249
6-chloro-14-[2-[4-[3-[4-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 54765111
6-chloro-14-[2-[2-hydroxyethyl(methyl)amino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 44567396
1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl] heptanedioate
CID 91935883
10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 19974773
14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 71034568
4,8-dichlorobenzo[a]phenalen-7-one
CID 154137372
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
5-chloro-2-(2-hydroxyethyl)benzo[f]isoindole-4,9-dione
CID 13237905
1,5-dichloro-10-methylideneanthracen-9-one
CID 13129777
methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate
CID 46596137
4,6,10,12-tetrachlorotetracene-5,11-dione
CID 70840909

Frequently Asked Questions

What is the IUPAC name of 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The IUPAC name of 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (CID 139178652) is 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The canonical SMILES for 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is O=C1c2c(Cl)cccc2-c2nn(CCCl)c3cccc1c23.
What is the InChIKey of 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The InChIKey is KZVZQCGGVMFVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O/c17-7-8-20-12-6-2-4-10-14(12)15(19-20)9-3-1-5-11(18)13(9)16(10)21/h1-6H,7-8H2.
What are the key properties of 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one has a molecular weight of 317.18 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 139178652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).