(8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one

C18H14BrN5O2 — CID 142411943

IUPAC(8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2c(Br)cccc21
InChIInChI=1S/C18H14BrN5O2/c19-13-6-3-5-12-16(13)26-10-2-1-9-24-11-20-23-17(24)14-7-4-8-15(21-14)22-18(12)25/h1-8,11H,9-10H2,(H,21,22,25)/b2-1+
InChIKeyKOQWJESDFRBKBX-OWOJBTEDSA-N
MW412.25 g/mol
LogP3.30
Rot. Bonds

About (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one

(8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one (PubChem CID 142411943) has the molecular formula C18H14BrN5O2 and a molecular weight of 412.25 g/mol. Its IUPAC name is (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one.

Molecular Properties

Compound Name(8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
PubChem CID142411943
Molecular FormulaC18H14BrN5O2
Molecular Weight412.25 g/mol
Exact Mass411.03
IUPAC Name(8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2c(Br)cccc21
InChIInChI=1S/C18H14BrN5O2/c19-13-6-3-5-12-16(13)26-10-2-1-9-24-11-20-23-17(24)14-7-4-8-15(21-14)22-18(12)25/h1-8,11H,9-10H2,(H,21,22,25)/b2-1+
InChIKeyKOQWJESDFRBKBX-OWOJBTEDSA-N
XLogP3.30
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The IUPAC name of (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one (CID 142411943) is (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one.
What is the SMILES notation for (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The canonical SMILES for (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2c(Br)cccc21.
What is the InChIKey of (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The InChIKey is KOQWJESDFRBKBX-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H14BrN5O2/c19-13-6-3-5-12-16(13)26-10-2-1-9-24-11-20-23-17(24)14-7-4-8-15(21-14)22-18(12)25/h1-8,11H,9-10H2,(H,21,22,25)/b2-1+.
What are the key properties of (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
(8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one has a molecular weight of 412.25 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-13-bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one is sourced from PubChem (CID 142411943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).