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

C19H15FN4O3 — CID 90410046

IUPAC7-(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
SMILESCc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OCC3c1cncc(F)c1
InChIInChI=1S/C19H15FN4O3/c1-9-16(10(2)27-23-9)13-3-4-14-17-18(13)26-8-15(24(17)19(25)22-14)11-5-12(20)7-21-6-11/h3-7,15H,8H2,1-2H3,(H,22,25)
InChIKeyZWBBAKSPOJURKS-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.12
Rot. Bonds2

About 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

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 (PubChem CID 90410046) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID90410046
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name7-(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
SMILESCc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OCC3c1cncc(F)c1
InChIInChI=1S/C19H15FN4O3/c1-9-16(10(2)27-23-9)13-3-4-14-17-18(13)26-8-15(24(17)19(25)22-14)11-5-12(20)7-21-6-11/h3-7,15H,8H2,1-2H3,(H,22,25)
InChIKeyZWBBAKSPOJURKS-UHFFFAOYSA-N
XLogP3.12
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OCC3c1cncc(F)c1.
What is the InChIKey of 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?
The InChIKey is ZWBBAKSPOJURKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-9-16(10(2)27-23-9)13-3-4-14-17-18(13)26-8-15(24(17)19(25)22-14)11-5-12(20)7-21-6-11/h3-7,15H,8H2,1-2H3,(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 366.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90410046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).