(1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid

C15H16N2O6 — CID 90328108

IUPAC(1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
SMILESCOc1c2n(cc(C(=O)O)c1=O)C[C@H]1O[C@@H]3CC[C@H](C3)N1C2=O
InChIInChI=1S/C15H16N2O6/c1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21/h5,7-8,10H,2-4,6H2,1H3,(H,20,21)/t7-,8-,10-/m1/s1
InChIKeyGARGTTZRFPGJSI-NQMVMOMDSA-N
MW320.30 g/mol
LogP0.29
Rot. Bonds2

About (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid

(1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid (PubChem CID 90328108) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
PubChem CID90328108
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name(1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
SMILESCOc1c2n(cc(C(=O)O)c1=O)C[C@H]1O[C@@H]3CC[C@H](C3)N1C2=O
InChIInChI=1S/C15H16N2O6/c1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21/h5,7-8,10H,2-4,6H2,1H3,(H,20,21)/t7-,8-,10-/m1/s1
InChIKeyGARGTTZRFPGJSI-NQMVMOMDSA-N
XLogP0.29
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?
The IUPAC name of (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid (CID 90328108) is (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid.
What is the SMILES notation for (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?
The canonical SMILES for (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid is COc1c2n(cc(C(=O)O)c1=O)C[C@H]1O[C@@H]3CC[C@H](C3)N1C2=O.
What is the InChIKey of (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?
The InChIKey is GARGTTZRFPGJSI-NQMVMOMDSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21/h5,7-8,10H,2-4,6H2,1H3,(H,20,21)/t7-,8-,10-/m1/s1.
What are the key properties of (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?
(1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid is sourced from PubChem (CID 90328108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).