12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one

C13H8ClN3O — CID 18975471

IUPAC12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
SMILESO=c1[nH]c2c(n3ccnc13)Cc1ccc(Cl)cc1-2
InChIInChI=1S/C13H8ClN3O/c14-8-2-1-7-5-10-11(9(7)6-8)16-13(18)12-15-3-4-17(10)12/h1-4,6H,5H2,(H,16,18)
InChIKeyMYSGOFSGBLNZAM-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.25
Rot. Bonds

About 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one

12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one (PubChem CID 18975471) has the molecular formula C13H8ClN3O and a molecular weight of 257.68 g/mol. Its IUPAC name is 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one.

Molecular Properties

Compound Name12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
PubChem CID18975471
Molecular FormulaC13H8ClN3O
Molecular Weight257.68 g/mol
Exact Mass257.04
IUPAC Name12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
SMILESO=c1[nH]c2c(n3ccnc13)Cc1ccc(Cl)cc1-2
InChIInChI=1S/C13H8ClN3O/c14-8-2-1-7-5-10-11(9(7)6-8)16-13(18)12-15-3-4-17(10)12/h1-4,6H,5H2,(H,16,18)
InChIKeyMYSGOFSGBLNZAM-UHFFFAOYSA-N
XLogP2.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one with MolForge

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Related Compounds

14-Phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 70082624
5H,10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
CID 10353549
1'-Methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
CID 10062914
13-Fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
CID 10198663
16,16-Dimethyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 15291364
Spiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,1'-cyclopropane]-7-one
CID 18918189
16-Amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 18975429
16-Amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 18975431
Spiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-piperidine]-7-one
CID 44330274
Spiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
CID 44330516
Spiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,4'-piperidine]-7-one
CID 44330520
14-Fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
CID 44370130

Frequently Asked Questions

What is the IUPAC name of 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The IUPAC name of 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one (CID 18975471) is 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one.
What is the SMILES notation for 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The canonical SMILES for 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one is O=c1[nH]c2c(n3ccnc13)Cc1ccc(Cl)cc1-2.
What is the InChIKey of 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The InChIKey is MYSGOFSGBLNZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O/c14-8-2-1-7-5-10-11(9(7)6-8)16-13(18)12-15-3-4-17(10)12/h1-4,6H,5H2,(H,16,18).
What are the key properties of 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one has a molecular weight of 257.68 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one is sourced from PubChem (CID 18975471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).