4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C23H20N6O2 — CID 11154155

IUPAC4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESO=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCN(c4ncccn4)CC3)cc1-2
InChIInChI=1S/C23H20N6O2/c30-22-16-3-1-4-19-20(16)21(26-27-22)17-13-15(5-6-18(17)31-19)14-28-9-11-29(12-10-28)23-24-7-2-8-25-23/h1-8,13H,9-12,14H2,(H,27,30)
InChIKeyCSHNTDMZZIAXST-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.81
Rot. Bonds3

About 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 11154155) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID11154155
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESO=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCN(c4ncccn4)CC3)cc1-2
InChIInChI=1S/C23H20N6O2/c30-22-16-3-1-4-19-20(16)21(26-27-22)17-13-15(5-6-18(17)31-19)14-28-9-11-29(12-10-28)23-24-7-2-8-25-23/h1-8,13H,9-12,14H2,(H,27,30)
InChIKeyCSHNTDMZZIAXST-UHFFFAOYSA-N
XLogP2.81
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 11154155) is 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCN(c4ncccn4)CC3)cc1-2.
What is the InChIKey of 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is CSHNTDMZZIAXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-22-16-3-1-4-19-20(16)21(26-27-22)17-13-15(5-6-18(17)31-19)14-28-9-11-29(12-10-28)23-24-7-2-8-25-23/h1-8,13H,9-12,14H2,(H,27,30).
What are the key properties of 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 412.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 11154155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).