3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid

C26H20N4O5 — CID 175194091

IUPAC3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid
SMILESCc1noc(Cc2cccc(C(=O)O)c2)c1-c1ccc2[nH]c(=O)n3c2c1OCC3c1ccccn1
InChIInChI=1S/C26H20N4O5/c1-14-22(21(35-29-14)12-15-5-4-6-16(11-15)25(31)32)17-8-9-19-23-24(17)34-13-20(30(23)26(33)28-19)18-7-2-3-10-27-18/h2-11,20H,12-13H2,1H3,(H,28,33)(H,31,32)
InChIKeySJHPJHDOQNXIAY-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.96
Rot. Bonds5

About 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid

3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid (PubChem CID 175194091) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid
PubChem CID175194091
Molecular FormulaC26H20N4O5
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC Name3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid
SMILESCc1noc(Cc2cccc(C(=O)O)c2)c1-c1ccc2[nH]c(=O)n3c2c1OCC3c1ccccn1
InChIInChI=1S/C26H20N4O5/c1-14-22(21(35-29-14)12-15-5-4-6-16(11-15)25(31)32)17-8-9-19-23-24(17)34-13-20(30(23)26(33)28-19)18-7-2-3-10-27-18/h2-11,20H,12-13H2,1H3,(H,28,33)(H,31,32)
InChIKeySJHPJHDOQNXIAY-UHFFFAOYSA-N
XLogP3.96
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90408986
3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-yl]pyridine-2-carboxamide
CID 86299180
5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 86299254
7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-5-carbonitrile
CID 86299255
11-[2-(aminomethyl)-3-pyridinyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 86299181
N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 90409243
7-(3,5-dimethyl-1,2-oxazol-4-yl)-10-(hydroxymethyl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 86299123
1-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]ethanone
CID 148807225
1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone
CID 90410728
1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol
CID 90438020
1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 118938651
N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]propanamide
CID 90426284

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid (CID 175194091) is 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid is Cc1noc(Cc2cccc(C(=O)O)c2)c1-c1ccc2[nH]c(=O)n3c2c1OCC3c1ccccn1.
What is the InChIKey of 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid?
The InChIKey is SJHPJHDOQNXIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5/c1-14-22(21(35-29-14)12-15-5-4-6-16(11-15)25(31)32)17-8-9-19-23-24(17)34-13-20(30(23)26(33)28-19)18-7-2-3-10-27-18/h2-11,20H,12-13H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid?
3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid has a molecular weight of 468.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 175194091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).