14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one

C17H14BrN5O2 — CID 138458581

IUPAC14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(Br)cc21
InChIInChI=1S/C17H14BrN5O2/c18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14/h1,3-6,9-10H,2,7-8H2,(H,20,21,24)
InChIKeyJMXXBZQLMRMRIT-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.14
Rot. Bonds

About 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one

14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one (PubChem CID 138458581) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one.

Molecular Properties

Compound Name14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
PubChem CID138458581
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(Br)cc21
InChIInChI=1S/C17H14BrN5O2/c18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14/h1,3-6,9-10H,2,7-8H2,(H,20,21,24)
InChIKeyJMXXBZQLMRMRIT-UHFFFAOYSA-N
XLogP3.14
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?
The IUPAC name of 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one (CID 138458581) is 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one.
What is the SMILES notation for 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?
The canonical SMILES for 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one is O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(Br)cc21.
What is the InChIKey of 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?
The InChIKey is JMXXBZQLMRMRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14/h1,3-6,9-10H,2,7-8H2,(H,20,21,24).
What are the key properties of 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?
14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one has a molecular weight of 400.24 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one is sourced from PubChem (CID 138458581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).