(13S,15S)-13-amino-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

C14H14N4O4 — CID 11843427

IUPAC(13S,15S)-13-amino-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
SMILESN[C@H]1C[C@H]2COc3cc4c(=O)c(C(=O)O)c[nH]c4nc3N2C1
InChIInChI=1S/C14H14N4O4/c15-6-1-7-5-22-10-2-8-11(19)9(14(20)21)3-16-12(8)17-13(10)18(7)4-6/h2-3,6-7H,1,4-5,15H2,(H,20,21)(H,16,17,19)/t6-,7-/m0/s1
InChIKeyAYVOVDLZPDXBAH-BQBZGAKWSA-N
MW302.29 g/mol
LogP-0.08
Rot. Bonds1

About (13S,15S)-13-amino-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

(13S,15S)-13-amino-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 11843427) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is (13S,15S)-13-amino-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(13S,15S)-13-amino-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 CID11843427
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name(13S,15S)-13-amino-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
SMILESN[C@H]1C[C@H]2COc3cc4c(=O)c(C(=O)O)c[nH]c4nc3N2C1
InChIInChI=1S/C14H14N4O4/c15-6-1-7-5-22-10-2-8-11(19)9(14(20)21)3-16-12(8)17-13(10)18(7)4-6/h2-3,6-7H,1,4-5,15H2,(H,20,21)(H,16,17,19)/t6-,7-/m0/s1
InChIKeyAYVOVDLZPDXBAH-BQBZGAKWSA-N
XLogP-0.08
TPSA121.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (13S,15S)-13-amino-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 (13S,15S)-13-amino-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 (13S,15S)-13-amino-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 11843427) is (13S,15S)-13-amino-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 (13S,15S)-13-amino-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 (13S,15S)-13-amino-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 N[C@H]1C[C@H]2COc3cc4c(=O)c(C(=O)O)c[nH]c4nc3N2C1.
What is the InChIKey of (13S,15S)-13-amino-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 AYVOVDLZPDXBAH-BQBZGAKWSA-N. The full InChI is InChI=1S/C14H14N4O4/c15-6-1-7-5-22-10-2-8-11(19)9(14(20)21)3-16-12(8)17-13(10)18(7)4-6/h2-3,6-7H,1,4-5,15H2,(H,20,21)(H,16,17,19)/t6-,7-/m0/s1.
What are the key properties of (13S,15S)-13-amino-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?
(13S,15S)-13-amino-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 302.29 g/mol, XLogP of -0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,15S)-13-amino-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 11843427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).