(8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one

C19H16BrN5O2 — CID 138459175

IUPAC(8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccc(Br)cc21
InChIInChI=1S/C19H16BrN5O2/c20-13-7-8-16-14(11-13)19(26)23-17-6-4-5-15(22-17)18-24-21-12-25(18)9-2-1-3-10-27-16/h1-2,4-8,11-12H,3,9-10H2,(H,22,23,26)/b2-1+
InChIKeyZMSJSUQMVXJSDZ-OWOJBTEDSA-N
MW426.27 g/mol
LogP3.69
Rot. Bonds

About (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one

(8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one (PubChem CID 138459175) has the molecular formula C19H16BrN5O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one.

Molecular Properties

Compound Name(8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
PubChem CID138459175
Molecular FormulaC19H16BrN5O2
Molecular Weight426.27 g/mol
Exact Mass425.05
IUPAC Name(8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccc(Br)cc21
InChIInChI=1S/C19H16BrN5O2/c20-13-7-8-16-14(11-13)19(26)23-17-6-4-5-15(22-17)18-24-21-12-25(18)9-2-1-3-10-27-16/h1-2,4-8,11-12H,3,9-10H2,(H,22,23,26)/b2-1+
InChIKeyZMSJSUQMVXJSDZ-OWOJBTEDSA-N
XLogP3.69
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The IUPAC name of (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one (CID 138459175) is (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one.
What is the SMILES notation for (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The canonical SMILES for (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccc(Br)cc21.
What is the InChIKey of (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The InChIKey is ZMSJSUQMVXJSDZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H16BrN5O2/c20-13-7-8-16-14(11-13)19(26)23-17-6-4-5-15(22-17)18-24-21-12-25(18)9-2-1-3-10-27-16/h1-2,4-8,11-12H,3,9-10H2,(H,22,23,26)/b2-1+.
What are the key properties of (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
(8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one has a molecular weight of 426.27 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one is sourced from PubChem (CID 138459175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).