3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C19H12BFO3 — CID 153294548

IUPAC3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCOc1cccc2c1B1c3c(F)cccc3Oc3cccc(c31)O2
InChIInChI=1S/C19H12BFO3/c1-22-12-6-3-8-14-18(12)20-17-11(21)5-2-7-13(17)23-15-9-4-10-16(24-14)19(15)20/h2-10H,1H3
InChIKeyOHUQGZGOUZDKQB-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.56
Rot. Bonds1

About 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 153294548) has the molecular formula C19H12BFO3 and a molecular weight of 318.11 g/mol. Its IUPAC name is 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID153294548
Molecular FormulaC19H12BFO3
Molecular Weight318.11 g/mol
Exact Mass318.09
IUPAC Name3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCOc1cccc2c1B1c3c(F)cccc3Oc3cccc(c31)O2
InChIInChI=1S/C19H12BFO3/c1-22-12-6-3-8-14-18(12)20-17-11(21)5-2-7-13(17)23-15-9-4-10-16(24-14)19(15)20/h2-10H,1H3
InChIKeyOHUQGZGOUZDKQB-UHFFFAOYSA-N
XLogP2.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 153294548) is 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is COc1cccc2c1B1c3c(F)cccc3Oc3cccc(c31)O2.
What is the InChIKey of 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is OHUQGZGOUZDKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BFO3/c1-22-12-6-3-8-14-18(12)20-17-11(21)5-2-7-13(17)23-15-9-4-10-16(24-14)19(15)20/h2-10H,1H3.
What are the key properties of 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 318.11 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-19-methoxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 153294548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).