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

C20H19ClN4O — CID 54765206

IUPAC6-chloro-14-(2-piperazin-1-ylethyl)-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(CCN3CCNCC3)c3cccc1c23
InChIInChI=1S/C20H19ClN4O/c21-15-5-1-3-13-17(15)20(26)14-4-2-6-16-18(14)19(13)23-25(16)12-11-24-9-7-22-8-10-24/h1-6,22H,7-12H2
InChIKeyYGZMSSQJSOSLPO-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.81
Rot. Bonds3

About 6-chloro-14-(2-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-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 54765206) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 6-chloro-14-(2-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-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 CID54765206
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name6-chloro-14-(2-piperazin-1-ylethyl)-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(CCN3CCNCC3)c3cccc1c23
InChIInChI=1S/C20H19ClN4O/c21-15-5-1-3-13-17(15)20(26)14-4-2-6-16-18(14)19(13)23-25(16)12-11-24-9-7-22-8-10-24/h1-6,22H,7-12H2
InChIKeyYGZMSSQJSOSLPO-UHFFFAOYSA-N
XLogP2.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-14-(2-piperazin-1-ylethyl)-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-14-(2-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-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 54765206) is 6-chloro-14-(2-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-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(CCN3CCNCC3)c3cccc1c23.
What is the InChIKey of 6-chloro-14-(2-piperazin-1-ylethyl)-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 YGZMSSQJSOSLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c21-15-5-1-3-13-17(15)20(26)14-4-2-6-16-18(14)19(13)23-25(16)12-11-24-9-7-22-8-10-24/h1-6,22H,7-12H2.
What are the key properties of 6-chloro-14-(2-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-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 366.85 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-14-(2-piperazin-1-ylethyl)-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 54765206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).