(15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid

C15H15N3O4 — CID 11843546

IUPAC(15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESC[C@@H]1Oc2cc3c(=O)c(C(=O)O)c[nH]c3nc2N2CCC[C@@H]12
InChIInChI=1S/C15H15N3O4/c1-7-10-3-2-4-18(10)14-11(22-7)5-8-12(19)9(15(20)21)6-16-13(8)17-14/h5-7,10H,2-4H2,1H3,(H,20,21)(H,16,17,19)/t7-,10-/m0/s1
InChIKeyCJIWSUYYGBWWDA-XVKPBYJWSA-N
MW301.30 g/mol
LogP1.37
Rot. Bonds1

About (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid

(15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid (PubChem CID 11843546) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
PubChem CID11843546
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name(15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESC[C@@H]1Oc2cc3c(=O)c(C(=O)O)c[nH]c3nc2N2CCC[C@@H]12
InChIInChI=1S/C15H15N3O4/c1-7-10-3-2-4-18(10)14-11(22-7)5-8-12(19)9(15(20)21)6-16-13(8)17-14/h5-7,10H,2-4H2,1H3,(H,20,21)(H,16,17,19)/t7-,10-/m0/s1
InChIKeyCJIWSUYYGBWWDA-XVKPBYJWSA-N
XLogP1.37
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The IUPAC name of (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid (CID 11843546) is (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid.
What is the SMILES notation for (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The canonical SMILES for (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid is C[C@@H]1Oc2cc3c(=O)c(C(=O)O)c[nH]c3nc2N2CCC[C@@H]12.
What is the InChIKey of (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The InChIKey is CJIWSUYYGBWWDA-XVKPBYJWSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-7-10-3-2-4-18(10)14-11(22-7)5-8-12(19)9(15(20)21)6-16-13(8)17-14/h5-7,10H,2-4H2,1H3,(H,20,21)(H,16,17,19)/t7-,10-/m0/s1.
What are the key properties of (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
(15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-16-methyl-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid is sourced from PubChem (CID 11843546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).