[14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate

C21H16F4N2O6S — CID 87922765

IUPAC[14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate
SMILESCOCOc1c2c(c(OS(=O)(=O)C(F)(F)F)c3cccnc13)C1OC2N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16F4N2O6S/c1-30-10-31-18-15-14(19-27(20(15)32-19)9-11-4-6-12(22)7-5-11)17(13-3-2-8-26-16(13)18)33-34(28,29)21(23,24)25/h2-8,19-20H,9-10H2,1H3
InChIKeyMFQROGPROUBKJF-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.13
Rot. Bonds7

About [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate

[14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate (PubChem CID 87922765) has the molecular formula C21H16F4N2O6S and a molecular weight of 500.43 g/mol. Its IUPAC name is [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate
PubChem CID87922765
Molecular FormulaC21H16F4N2O6S
Molecular Weight500.43 g/mol
Exact Mass500.07
IUPAC Name[14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate
SMILESCOCOc1c2c(c(OS(=O)(=O)C(F)(F)F)c3cccnc13)C1OC2N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16F4N2O6S/c1-30-10-31-18-15-14(19-27(20(15)32-19)9-11-4-6-12(22)7-5-11)17(13-3-2-8-26-16(13)18)33-34(28,29)21(23,24)25/h2-8,19-20H,9-10H2,1H3
InChIKeyMFQROGPROUBKJF-UHFFFAOYSA-N
XLogP4.13
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate?
The IUPAC name of [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate (CID 87922765) is [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate is COCOc1c2c(c(OS(=O)(=O)C(F)(F)F)c3cccnc13)C1OC2N1Cc1ccc(F)cc1.
What is the InChIKey of [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate?
The InChIKey is MFQROGPROUBKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O6S/c1-30-10-31-18-15-14(19-27(20(15)32-19)9-11-4-6-12(22)7-5-11)17(13-3-2-8-26-16(13)18)33-34(28,29)21(23,24)25/h2-8,19-20H,9-10H2,1H3.
What are the key properties of [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate?
[14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate has a molecular weight of 500.43 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87922765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).