[4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol

C16H13FN2O2 — CID 59179363

IUPAC[4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol
SMILESOCc1c(-c2ccc(F)cc2)nn2ccc3c(c12)CCO3
InChIInChI=1S/C16H13FN2O2/c17-11-3-1-10(2-4-11)15-13(9-20)16-12-6-8-21-14(12)5-7-19(16)18-15/h1-5,7,20H,6,8-9H2
InChIKeyKJRWWSBAYAXWPU-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.57
Rot. Bonds2

About [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol

[4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol (PubChem CID 59179363) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol
PubChem CID59179363
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name[4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol
SMILESOCc1c(-c2ccc(F)cc2)nn2ccc3c(c12)CCO3
InChIInChI=1S/C16H13FN2O2/c17-11-3-1-10(2-4-11)15-13(9-20)16-12-6-8-21-14(12)5-7-19(16)18-15/h1-5,7,20H,6,8-9H2
InChIKeyKJRWWSBAYAXWPU-UHFFFAOYSA-N
XLogP2.57
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol?
The IUPAC name of [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol (CID 59179363) is [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol.
What is the SMILES notation for [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol?
The canonical SMILES for [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol is OCc1c(-c2ccc(F)cc2)nn2ccc3c(c12)CCO3.
What is the InChIKey of [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol?
The InChIKey is KJRWWSBAYAXWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-11-3-1-10(2-4-11)15-13(9-20)16-12-6-8-21-14(12)5-7-19(16)18-15/h1-5,7,20H,6,8-9H2.
What are the key properties of [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol?
[4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol has a molecular weight of 284.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]methanol is sourced from PubChem (CID 59179363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).