2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid

C21H23BrN2O3 — CID 18999712

IUPAC2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN2c3ccc(Br)cc3Cc3ccccc3C2C1
InChIInChI=1S/C21H23BrN2O3/c22-17-5-6-19-16(12-17)11-15-3-1-2-4-18(15)20-13-23(7-8-24(19)20)9-10-27-14-21(25)26/h1-6,12,20H,7-11,13-14H2,(H,25,26)
InChIKeyCTPUXMZEMGSPQI-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.32
Rot. Bonds5

About 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid

2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid (PubChem CID 18999712) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid
PubChem CID18999712
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN2c3ccc(Br)cc3Cc3ccccc3C2C1
InChIInChI=1S/C21H23BrN2O3/c22-17-5-6-19-16(12-17)11-15-3-1-2-4-18(15)20-13-23(7-8-24(19)20)9-10-27-14-21(25)26/h1-6,12,20H,7-11,13-14H2,(H,25,26)
InChIKeyCTPUXMZEMGSPQI-UHFFFAOYSA-N
XLogP3.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid (CID 18999712) is 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid is O=C(O)COCCN1CCN2c3ccc(Br)cc3Cc3ccccc3C2C1.
What is the InChIKey of 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid?
The InChIKey is CTPUXMZEMGSPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c22-17-5-6-19-16(12-17)11-15-3-1-2-4-18(15)20-13-23(7-8-24(19)20)9-10-27-14-21(25)26/h1-6,12,20H,7-11,13-14H2,(H,25,26).
What are the key properties of 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid?
2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid has a molecular weight of 431.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(17-bromo-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)ethoxy]acetic acid is sourced from PubChem (CID 18999712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).