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

C16H18N2O6 — CID 147749822

IUPAC(1S,11R,13R)-5-methoxy-11-methyl-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@@]1(C)O[C@@H]3CC[C@@H](C3)N1C2=O
InChIInChI=1S/C16H18N2O6/c1-16-7-17-6-10(15(21)22)12(19)13(23-2)11(17)14(20)18(16)8-3-4-9(5-8)24-16/h6,8-9H,3-5,7H2,1-2H3,(H,21,22)/t8-,9+,16+/m0/s1
InChIKeyHBZBYLWYKGHRNB-AGRCIMAESA-N
MW334.33 g/mol
LogP0.68
Rot. Bonds2

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

(1S,11R,13R)-5-methoxy-11-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid (PubChem CID 147749822) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is (1S,11R,13R)-5-methoxy-11-methyl-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(1S,11R,13R)-5-methoxy-11-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
PubChem CID147749822
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name(1S,11R,13R)-5-methoxy-11-methyl-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@@]1(C)O[C@@H]3CC[C@@H](C3)N1C2=O
InChIInChI=1S/C16H18N2O6/c1-16-7-17-6-10(15(21)22)12(19)13(23-2)11(17)14(20)18(16)8-3-4-9(5-8)24-16/h6,8-9H,3-5,7H2,1-2H3,(H,21,22)/t8-,9+,16+/m0/s1
InChIKeyHBZBYLWYKGHRNB-AGRCIMAESA-N
XLogP0.68
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,11R,13R)-5-methoxy-11-methyl-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 (1S,11R,13R)-5-methoxy-11-methyl-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 (1S,11R,13R)-5-methoxy-11-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid (CID 147749822) is (1S,11R,13R)-5-methoxy-11-methyl-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 (1S,11R,13R)-5-methoxy-11-methyl-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 (1S,11R,13R)-5-methoxy-11-methyl-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@@]1(C)O[C@@H]3CC[C@@H](C3)N1C2=O.
What is the InChIKey of (1S,11R,13R)-5-methoxy-11-methyl-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 HBZBYLWYKGHRNB-AGRCIMAESA-N. The full InChI is InChI=1S/C16H18N2O6/c1-16-7-17-6-10(15(21)22)12(19)13(23-2)11(17)14(20)18(16)8-3-4-9(5-8)24-16/h6,8-9H,3-5,7H2,1-2H3,(H,21,22)/t8-,9+,16+/m0/s1.
What are the key properties of (1S,11R,13R)-5-methoxy-11-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?
(1S,11R,13R)-5-methoxy-11-methyl-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 334.33 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-5-methoxy-11-methyl-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 147749822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).