(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

C18H16N2O4 — CID 99110943

IUPAC(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
SMILESC[C@@]12C[C@H](NC(=O)N1c1ccccc1)c1cc(C(=O)O)ccc1O2
InChIInChI=1S/C18H16N2O4/c1-18-10-14(13-9-11(16(21)22)7-8-15(13)24-18)19-17(23)20(18)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,19,23)(H,21,22)/t14-,18+/m0/s1
InChIKeyOLABMJSJFJZDLF-KBXCAEBGSA-N
MW324.34 g/mol
LogP3.15
Rot. Bonds2

About (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 99110943) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
PubChem CID99110943
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
SMILESC[C@@]12C[C@H](NC(=O)N1c1ccccc1)c1cc(C(=O)O)ccc1O2
InChIInChI=1S/C18H16N2O4/c1-18-10-14(13-9-11(16(21)22)7-8-15(13)24-18)19-17(23)20(18)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,19,23)(H,21,22)/t14-,18+/m0/s1
InChIKeyOLABMJSJFJZDLF-KBXCAEBGSA-N
XLogP3.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (CID 99110943) is (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is C[C@@]12C[C@H](NC(=O)N1c1ccccc1)c1cc(C(=O)O)ccc1O2.
What is the InChIKey of (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is OLABMJSJFJZDLF-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-18-10-14(13-9-11(16(21)22)7-8-15(13)24-18)19-17(23)20(18)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,19,23)(H,21,22)/t14-,18+/m0/s1.
What are the key properties of (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 99110943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).