3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid

C17H16N2O2 — CID 145116876

IUPAC3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid
SMILESO=C(O)C1=CC2=C(NC1)c1c([nH]c3ccccc13)CCC2
InChIInChI=1S/C17H16N2O2/c20-17(21)11-8-10-4-3-7-14-15(16(10)18-9-11)12-5-1-2-6-13(12)19-14/h1-2,5-6,8,18-19H,3-4,7,9H2,(H,20,21)
InChIKeyAVUJMAGBNUXFQL-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.83
Rot. Bonds1

About 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid

3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid (PubChem CID 145116876) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid
PubChem CID145116876
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid
SMILESO=C(O)C1=CC2=C(NC1)c1c([nH]c3ccccc13)CCC2
InChIInChI=1S/C17H16N2O2/c20-17(21)11-8-10-4-3-7-14-15(16(10)18-9-11)12-5-1-2-6-13(12)19-14/h1-2,5-6,8,18-19H,3-4,7,9H2,(H,20,21)
InChIKeyAVUJMAGBNUXFQL-UHFFFAOYSA-N
XLogP2.83
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 73198810
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CID 10723277
1,4,14,29,39,42,45,48-octazanonacyclo[46.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]tetrapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone
CID 10700451
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Frequently Asked Questions

What is the IUPAC name of 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid?
The IUPAC name of 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid (CID 145116876) is 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid.
What is the SMILES notation for 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid?
The canonical SMILES for 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid is O=C(O)C1=CC2=C(NC1)c1c([nH]c3ccccc13)CCC2.
What is the InChIKey of 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid?
The InChIKey is AVUJMAGBNUXFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-17(21)11-8-10-4-3-7-14-15(16(10)18-9-11)12-5-1-2-6-13(12)19-14/h1-2,5-6,8,18-19H,3-4,7,9H2,(H,20,21).
What are the key properties of 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid?
3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 2.83, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 145116876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).