(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone

C18H13BFNO2 — CID 122227441

IUPAC(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone
SMILESO=C(c1ccccc1)[B-]1(F)Oc2ccccc2-c2cccc[n+]21
InChIInChI=1S/C18H13BFNO2/c20-19(18(22)14-8-2-1-3-9-14)21-13-7-6-11-16(21)15-10-4-5-12-17(15)23-19/h1-13H
InChIKeyOCSMZBWIAVRWMX-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.21
Rot. Bonds2

About (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone

(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone (PubChem CID 122227441) has the molecular formula C18H13BFNO2 and a molecular weight of 305.12 g/mol. Its IUPAC name is (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone.

Molecular Properties

Compound Name(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone
PubChem CID122227441
Molecular FormulaC18H13BFNO2
Molecular Weight305.12 g/mol
Exact Mass305.10
IUPAC Name(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone
SMILESO=C(c1ccccc1)[B-]1(F)Oc2ccccc2-c2cccc[n+]21
InChIInChI=1S/C18H13BFNO2/c20-19(18(22)14-8-2-1-3-9-14)21-13-7-6-11-16(21)15-10-4-5-12-17(15)23-19/h1-13H
InChIKeyOCSMZBWIAVRWMX-UHFFFAOYSA-N
XLogP3.21
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone?
The IUPAC name of (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone (CID 122227441) is (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone.
What is the SMILES notation for (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone?
The canonical SMILES for (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone is O=C(c1ccccc1)[B-]1(F)Oc2ccccc2-c2cccc[n+]21.
What is the InChIKey of (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone?
The InChIKey is OCSMZBWIAVRWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BFNO2/c20-19(18(22)14-8-2-1-3-9-14)21-13-7-6-11-16(21)15-10-4-5-12-17(15)23-19/h1-13H.
What are the key properties of (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone?
(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone has a molecular weight of 305.12 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone is sourced from PubChem (CID 122227441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).