3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one

C14H16N4O — CID 175861405

IUPAC3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
SMILESO=C1CCCCCc2cccc(n2)-c2[nH]ncc2N1
InChIInChI=1S/C14H16N4O/c19-13-8-3-1-2-5-10-6-4-7-11(16-10)14-12(17-13)9-15-18-14/h4,6-7,9H,1-3,5,8H2,(H,15,18)(H,17,19)
InChIKeyLSPPETNYDBJMMP-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.53
Rot. Bonds

About 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one

3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one (PubChem CID 175861405) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one.

Molecular Properties

Compound Name3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
PubChem CID175861405
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
SMILESO=C1CCCCCc2cccc(n2)-c2[nH]ncc2N1
InChIInChI=1S/C14H16N4O/c19-13-8-3-1-2-5-10-6-4-7-11(16-10)14-12(17-13)9-15-18-14/h4,6-7,9H,1-3,5,8H2,(H,15,18)(H,17,19)
InChIKeyLSPPETNYDBJMMP-UHFFFAOYSA-N
XLogP2.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 160838422
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Frequently Asked Questions

What is the IUPAC name of 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The IUPAC name of 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one (CID 175861405) is 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one.
What is the SMILES notation for 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The canonical SMILES for 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one is O=C1CCCCCc2cccc(n2)-c2[nH]ncc2N1.
What is the InChIKey of 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The InChIKey is LSPPETNYDBJMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c19-13-8-3-1-2-5-10-6-4-7-11(16-10)14-12(17-13)9-15-18-14/h4,6-7,9H,1-3,5,8H2,(H,15,18)(H,17,19).
What are the key properties of 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one has a molecular weight of 256.31 g/mol, XLogP of 2.53, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one is sourced from PubChem (CID 175861405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).