[5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate

C31H31BFN3O4 — CID 132550418

IUPAC[5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c4c(cc-2c13)O[B-](F)(OC(=O)c1ccccc1)[NH+]=N4
InChIInChI=1S/C31H31BFN3O4/c1-3-5-17-36(18-6-4-2)22-15-16-23-25-20-28-30(24-13-10-14-26(29(24)25)38-27(23)19-22)34-35-32(33,39-28)40-31(37)21-11-8-7-9-12-21/h7-16,19-20,35H,3-6,17-18H2,1-2H3
InChIKeyAKQAVHLOOKNJJP-UHFFFAOYSA-N
MW539.42 g/mol
LogP6.84
Rot. Bonds9

About [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate

[5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate (PubChem CID 132550418) has the molecular formula C31H31BFN3O4 and a molecular weight of 539.42 g/mol. Its IUPAC name is [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate.

Molecular Properties

Compound Name[5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate
PubChem CID132550418
Molecular FormulaC31H31BFN3O4
Molecular Weight539.42 g/mol
Exact Mass539.24
IUPAC Name[5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c4c(cc-2c13)O[B-](F)(OC(=O)c1ccccc1)[NH+]=N4
InChIInChI=1S/C31H31BFN3O4/c1-3-5-17-36(18-6-4-2)22-15-16-23-25-20-28-30(24-13-10-14-26(29(24)25)38-27(23)19-22)34-35-32(33,39-28)40-31(37)21-11-8-7-9-12-21/h7-16,19-20,35H,3-6,17-18H2,1-2H3
InChIKeyAKQAVHLOOKNJJP-UHFFFAOYSA-N
XLogP6.84
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate?
The IUPAC name of [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate (CID 132550418) is [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate.
What is the SMILES notation for [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate?
The canonical SMILES for [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate is CCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c4c(cc-2c13)O[B-](F)(OC(=O)c1ccccc1)[NH+]=N4.
What is the InChIKey of [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate?
The InChIKey is AKQAVHLOOKNJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BFN3O4/c1-3-5-17-36(18-6-4-2)22-15-16-23-25-20-28-30(24-13-10-14-26(29(24)25)38-27(23)19-22)34-35-32(33,39-28)40-31(37)21-11-8-7-9-12-21/h7-16,19-20,35H,3-6,17-18H2,1-2H3.
What are the key properties of [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate?
[5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate has a molecular weight of 539.42 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dibutylamino)-17-fluoro-8,18-dioxa-15-aza-16-azonia-17-boranuidapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15-nonaen-17-yl] benzoate is sourced from PubChem (CID 132550418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).