1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one

C13H18N4O — CID 137393075

IUPAC1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
SMILESO=C1CN2CCN1CCNCc1cccc(n1)C2
InChIInChI=1S/C13H18N4O/c18-13-10-16-6-7-17(13)5-4-14-8-11-2-1-3-12(9-16)15-11/h1-3,14H,4-10H2
InChIKeyMZANYDKEXZEVSA-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.17
Rot. Bonds

About 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one

1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one (PubChem CID 137393075) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one.

Molecular Properties

Compound Name1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
PubChem CID137393075
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
SMILESO=C1CN2CCN1CCNCc1cccc(n1)C2
InChIInChI=1S/C13H18N4O/c18-13-10-16-6-7-17(13)5-4-14-8-11-2-1-3-12(9-16)15-11/h1-3,14H,4-10H2
InChIKeyMZANYDKEXZEVSA-UHFFFAOYSA-N
XLogP-0.17
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one with MolForge

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Related Compounds

1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-14-one
CID 137393074
1,12,17-triazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
CID 159193893
CID 157158774
CID 157158774
diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 162225268
3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide
CID 86751731
ethyl 2-oxopropanoate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 162150349
6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene;molecular hydrogen
CID 142978119
3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
CID 56616203
6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 15069690
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide
CID 10819285
3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron
CID 11395537

Frequently Asked Questions

What is the IUPAC name of 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one?
The IUPAC name of 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one (CID 137393075) is 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one.
What is the SMILES notation for 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one?
The canonical SMILES for 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one is O=C1CN2CCN1CCNCc1cccc(n1)C2.
What is the InChIKey of 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one?
The InChIKey is MZANYDKEXZEVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c18-13-10-16-6-7-17(13)5-4-14-8-11-2-1-3-12(9-16)15-11/h1-3,14H,4-10H2.
What are the key properties of 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one?
1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one has a molecular weight of 246.31 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one is sourced from PubChem (CID 137393075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).