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

C20H18N4O4 — CID 86299123

IUPAC7-(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
SMILESCc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC(CO)C3c1ccccn1
InChIInChI=1S/C20H18N4O4/c1-10-16(11(2)28-23-10)12-6-7-14-18-19(12)27-15(9-25)17(24(18)20(26)22-14)13-5-3-4-8-21-13/h3-8,15,17,25H,9H2,1-2H3,(H,22,26)
InChIKeyXFTQLYHZNCUYRB-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.34
Rot. Bonds3

About 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

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 (PubChem CID 86299123) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID86299123
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name7-(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
SMILESCc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC(CO)C3c1ccccn1
InChIInChI=1S/C20H18N4O4/c1-10-16(11(2)28-23-10)12-6-7-14-18-19(12)27-15(9-25)17(24(18)20(26)22-14)13-5-3-4-8-21-13/h3-8,15,17,25H,9H2,1-2H3,(H,22,26)
InChIKeyXFTQLYHZNCUYRB-UHFFFAOYSA-N
XLogP2.34
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
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
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
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
7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-ethyl-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90409671
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
7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-(5-fluoro-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90410046
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
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
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90409685
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
N-[(3R)-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]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 90409148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC(CO)C3c1ccccn1.
What is the InChIKey of 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?
The InChIKey is XFTQLYHZNCUYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-10-16(11(2)28-23-10)12-6-7-14-18-19(12)27-15(9-25)17(24(18)20(26)22-14)13-5-3-4-8-21-13/h3-8,15,17,25H,9H2,1-2H3,(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 378.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86299123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).