4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C16H16BrFN4O2 — CID 130232661

IUPAC4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2ccc(F)c(Br)c2)cc2n1CC1CNCCN21
InChIInChI=1S/C16H16BrFN4O2/c17-12-5-10(1-2-13(12)18)9-24-14-6-15-21-4-3-19-7-11(21)8-22(15)16(23)20-14/h1-2,5-6,11,19H,3-4,7-9H2
InChIKeyMWRIXVYTKGPTRP-UHFFFAOYSA-N
MW395.23 g/mol
LogP1.52
Rot. Bonds3

About 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 130232661) has the molecular formula C16H16BrFN4O2 and a molecular weight of 395.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID130232661
Molecular FormulaC16H16BrFN4O2
Molecular Weight395.23 g/mol
Exact Mass394.04
IUPAC Name4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2ccc(F)c(Br)c2)cc2n1CC1CNCCN21
InChIInChI=1S/C16H16BrFN4O2/c17-12-5-10(1-2-13(12)18)9-24-14-6-15-21-4-3-19-7-11(21)8-22(15)16(23)20-14/h1-2,5-6,11,19H,3-4,7-9H2
InChIKeyMWRIXVYTKGPTRP-UHFFFAOYSA-N
XLogP1.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (CID 130232661) is 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is O=c1nc(OCc2ccc(F)c(Br)c2)cc2n1CC1CNCCN21.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is MWRIXVYTKGPTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O2/c17-12-5-10(1-2-13(12)18)9-24-14-6-15-21-4-3-19-7-11(21)8-22(15)16(23)20-14/h1-2,5-6,11,19H,3-4,7-9H2.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 395.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 130232661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).