2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid

C23H25NO7 — CID 70234900

IUPAC2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)N3c4c(cc(C)cc42)OC[C@H]3C)c1OC
InChIInChI=1S/C23H25NO7/c1-12-8-15-20-17(9-12)30-11-13(2)24(20)23(27)18(10-19(25)26)31-21(15)14-6-5-7-16(28-3)22(14)29-4/h5-9,13,18,21H,10-11H2,1-4H3,(H,25,26)/t13-,18-,21-/m1/s1
InChIKeyLAZUDMGWRBLECD-XMLVGPMBSA-N
MW427.45 g/mol
LogP3.09
Rot. Bonds5

About 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid

2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid (PubChem CID 70234900) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid
PubChem CID70234900
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)N3c4c(cc(C)cc42)OC[C@H]3C)c1OC
InChIInChI=1S/C23H25NO7/c1-12-8-15-20-17(9-12)30-11-13(2)24(20)23(27)18(10-19(25)26)31-21(15)14-6-5-7-16(28-3)22(14)29-4/h5-9,13,18,21H,10-11H2,1-4H3,(H,25,26)/t13-,18-,21-/m1/s1
InChIKeyLAZUDMGWRBLECD-XMLVGPMBSA-N
XLogP3.09
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid with MolForge

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Related Compounds

(2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 70237916
1-[2-[(2S,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid
CID 15978517
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920895
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920889
2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 69155748
1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid
CID 70238690
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623717
2-[9-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623106
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68917332
2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622624

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid?
The IUPAC name of 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid (CID 70234900) is 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid.
What is the SMILES notation for 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid?
The canonical SMILES for 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)N3c4c(cc(C)cc42)OC[C@H]3C)c1OC.
What is the InChIKey of 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid?
The InChIKey is LAZUDMGWRBLECD-XMLVGPMBSA-N. The full InChI is InChI=1S/C23H25NO7/c1-12-8-15-20-17(9-12)30-11-13(2)24(20)23(27)18(10-19(25)26)31-21(15)14-6-5-7-16(28-3)22(14)29-4/h5-9,13,18,21H,10-11H2,1-4H3,(H,25,26)/t13-,18-,21-/m1/s1.
What are the key properties of 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid?
2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid has a molecular weight of 427.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid is sourced from PubChem (CID 70234900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).