(4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate

C20H9F4NO4S — CID 89330693

IUPAC(4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)nc1c3c(cccc32)Oc2ccc(F)cc2-1)C(F)(F)F
InChIInChI=1S/C20H9F4NO4S/c21-10-4-7-16-14(8-10)19-18-13(2-1-3-17(18)28-16)12-6-5-11(9-15(12)25-19)29-30(26,27)20(22,23)24/h1-9H
InChIKeyRZBIQMKZIIJYGR-UHFFFAOYSA-N
MW435.35 g/mol
LogP5.53
Rot. Bonds2

About (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate

(4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate (PubChem CID 89330693) has the molecular formula C20H9F4NO4S and a molecular weight of 435.35 g/mol. Its IUPAC name is (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate
PubChem CID89330693
Molecular FormulaC20H9F4NO4S
Molecular Weight435.35 g/mol
Exact Mass435.02
IUPAC Name(4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)nc1c3c(cccc32)Oc2ccc(F)cc2-1)C(F)(F)F
InChIInChI=1S/C20H9F4NO4S/c21-10-4-7-16-14(8-10)19-18-13(2-1-3-17(18)28-16)12-6-5-11(9-15(12)25-19)29-30(26,27)20(22,23)24/h1-9H
InChIKeyRZBIQMKZIIJYGR-UHFFFAOYSA-N
XLogP5.53
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165291
(7-fluoroquinolin-3-yl) trifluoromethanesulfonate
CID 10063077
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
18-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 71145177
2-[(4-fluoro-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl)oxy]ethanolate
CID 71477435
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 166850280
acridin-1-yl trifluoromethanesulfonate
CID 56994596
ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
CID 167513567
(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate
CID 15896246
[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 154733280
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
CID 171852899

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate?
The IUPAC name of (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate (CID 89330693) is (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)nc1c3c(cccc32)Oc2ccc(F)cc2-1)C(F)(F)F.
What is the InChIKey of (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate?
The InChIKey is RZBIQMKZIIJYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F4NO4S/c21-10-4-7-16-14(8-10)19-18-13(2-1-3-17(18)28-16)12-6-5-11(9-15(12)25-19)29-30(26,27)20(22,23)24/h1-9H.
What are the key properties of (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate?
(4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate has a molecular weight of 435.35 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate is sourced from PubChem (CID 89330693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).