2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

C15H15N3O — CID 103964912

IUPAC2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESO=C1Nc2cnc3ccccc3c2N2CCCCC12
InChIInChI=1S/C15H15N3O/c19-15-13-7-3-4-8-18(13)14-10-5-1-2-6-11(10)16-9-12(14)17-15/h1-2,5-6,9,13H,3-4,7-8H2,(H,17,19)
InChIKeyXXJHZLMWUIZCJW-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.55
Rot. Bonds

About 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (PubChem CID 103964912) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.

Molecular Properties

Compound Name2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
PubChem CID103964912
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESO=C1Nc2cnc3ccccc3c2N2CCCCC12
InChIInChI=1S/C15H15N3O/c19-15-13-7-3-4-8-18(13)14-10-5-1-2-6-11(10)16-9-12(14)17-15/h1-2,5-6,9,13H,3-4,7-8H2,(H,17,19)
InChIKeyXXJHZLMWUIZCJW-UHFFFAOYSA-N
XLogP2.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one with MolForge

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Related Compounds

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CID 3127917
5-thia-2,10,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-9-one
CID 103964971
(3aS)-9-chloro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 124511746
6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-1-carboxylic acid
CID 112577448
1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one
CID 79296592
1-ethyl-3,5-dihydro-2H-[1,4]diazepino[2,3-c]quinolin-4-one
CID 103964938
4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 81136783
18-ethyl-15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.013,17]octadeca-1(10),2,4,6,8-pentaen-12-one
CID 103964973
(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 7333265
(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51721884
2-(1-methylpyrazol-4-yl)-2,4-dihydro-1H-pyrazino[2,3-c]quinolin-3-one
CID 103964991
N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889

Frequently Asked Questions

What is the IUPAC name of 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The IUPAC name of 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (CID 103964912) is 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.
What is the SMILES notation for 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The canonical SMILES for 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is O=C1Nc2cnc3ccccc3c2N2CCCCC12.
What is the InChIKey of 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The InChIKey is XXJHZLMWUIZCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c19-15-13-7-3-4-8-18(13)14-10-5-1-2-6-11(10)16-9-12(14)17-15/h1-2,5-6,9,13H,3-4,7-8H2,(H,17,19).
What are the key properties of 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one has a molecular weight of 253.31 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is sourced from PubChem (CID 103964912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).