(8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one

C19H17N5O2 — CID 142411811

IUPAC(8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccccc21
InChIInChI=1S/C19H17N5O2/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/h1-4,6-10,13H,5,11-12H2,(H,21,22,25)/b4-1+
InChIKeyMKTUGINNMAZDQZ-DAFODLJHSA-N
MW347.38 g/mol
LogP2.93
Rot. Bonds

About (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one

(8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one (PubChem CID 142411811) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one.

Molecular Properties

Compound Name(8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
PubChem CID142411811
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccccc21
InChIInChI=1S/C19H17N5O2/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/h1-4,6-10,13H,5,11-12H2,(H,21,22,25)/b4-1+
InChIKeyMKTUGINNMAZDQZ-DAFODLJHSA-N
XLogP2.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The IUPAC name of (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one (CID 142411811) is (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one.
What is the SMILES notation for (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The canonical SMILES for (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccccc21.
What is the InChIKey of (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The InChIKey is MKTUGINNMAZDQZ-DAFODLJHSA-N. The full InChI is InChI=1S/C19H17N5O2/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/h1-4,6-10,13H,5,11-12H2,(H,21,22,25)/b4-1+.
What are the key properties of (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
(8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one has a molecular weight of 347.38 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one is sourced from PubChem (CID 142411811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).