2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid

C16H10N2O3 — CID 2140029

IUPAC2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid
SMILESO=C(O)Cn1nc2c3c(cccc3c1=O)-c1ccccc1-2
InChIInChI=1S/C16H10N2O3/c19-13(20)8-18-16(21)12-7-3-6-10-9-4-1-2-5-11(9)15(17-18)14(10)12/h1-7H,8H2,(H,19,20)
InChIKeyUNBALLIXTKPPIS-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.13
Rot. Bonds2

About 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid

2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid (PubChem CID 2140029) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid
PubChem CID2140029
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid
SMILESO=C(O)Cn1nc2c3c(cccc3c1=O)-c1ccccc1-2
InChIInChI=1S/C16H10N2O3/c19-13(20)8-18-16(21)12-7-3-6-10-9-4-1-2-5-11(9)15(17-18)14(10)12/h1-7H,8H2,(H,19,20)
InChIKeyUNBALLIXTKPPIS-UHFFFAOYSA-N
XLogP2.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid?
The IUPAC name of 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid (CID 2140029) is 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid is O=C(O)Cn1nc2c3c(cccc3c1=O)-c1ccccc1-2.
What is the InChIKey of 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid?
The InChIKey is UNBALLIXTKPPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c19-13(20)8-18-16(21)12-7-3-6-10-9-4-1-2-5-11(9)15(17-18)14(10)12/h1-7H,8H2,(H,19,20).
What are the key properties of 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid?
2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid has a molecular weight of 278.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetic acid is sourced from PubChem (CID 2140029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).