12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one

C19H19N5O2 — CID 142412072

IUPAC12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc21
InChIInChI=1S/C19H19N5O2/c25-19-14-7-2-3-9-16(14)26-12-5-1-4-11-24-13-20-23-18(24)15-8-6-10-17(21-15)22-19/h2-3,6-10,13H,1,4-5,11-12H2,(H,21,22,25)
InChIKeyLYYWIICEGIMSTN-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.16
Rot. Bonds

About 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one

12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one (PubChem CID 142412072) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one.

Molecular Properties

Compound Name12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one
PubChem CID142412072
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc21
InChIInChI=1S/C19H19N5O2/c25-19-14-7-2-3-9-16(14)26-12-5-1-4-11-24-13-20-23-18(24)15-8-6-10-17(21-15)22-19/h2-3,6-10,13H,1,4-5,11-12H2,(H,21,22,25)
InChIKeyLYYWIICEGIMSTN-UHFFFAOYSA-N
XLogP3.16
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one?
The IUPAC name of 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one (CID 142412072) is 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one.
What is the SMILES notation for 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one?
The canonical SMILES for 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one is O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc21.
What is the InChIKey of 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one?
The InChIKey is LYYWIICEGIMSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-19-14-7-2-3-9-16(14)26-12-5-1-4-11-24-13-20-23-18(24)15-8-6-10-17(21-15)22-19/h2-3,6-10,13H,1,4-5,11-12H2,(H,21,22,25).
What are the key properties of 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one?
12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one has a molecular weight of 349.39 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one is sourced from PubChem (CID 142412072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).