[16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate

C25H27F4N3O3S — CID 90003844

IUPAC[16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate
SMILESCCc1nn(-c2ccc(F)cc2)c2cc3c(cc12)C1CCC(OS(N)(=O)=O)(C(F)(F)F)CC1CCC3
InChIInChI=1S/C25H27F4N3O3S/c1-2-22-21-13-20-15(12-23(21)32(31-22)18-8-6-17(26)7-9-18)4-3-5-16-14-24(25(27,28)29,11-10-19(16)20)35-36(30,33)34/h6-9,12-13,16,19H,2-5,10-11,14H2,1H3,(H2,30,33,34)
InChIKeyLOXVVQMSMCZTIZ-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.47
Rot. Bonds4

About [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate

[16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate (PubChem CID 90003844) has the molecular formula C25H27F4N3O3S and a molecular weight of 525.57 g/mol. Its IUPAC name is [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate.

Molecular Properties

Compound Name[16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate
PubChem CID90003844
Molecular FormulaC25H27F4N3O3S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name[16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate
SMILESCCc1nn(-c2ccc(F)cc2)c2cc3c(cc12)C1CCC(OS(N)(=O)=O)(C(F)(F)F)CC1CCC3
InChIInChI=1S/C25H27F4N3O3S/c1-2-22-21-13-20-15(12-23(21)32(31-22)18-8-6-17(26)7-9-18)4-3-5-16-14-24(25(27,28)29,11-10-19(16)20)35-36(30,33)34/h6-9,12-13,16,19H,2-5,10-11,14H2,1H3,(H2,30,33,34)
InChIKeyLOXVVQMSMCZTIZ-UHFFFAOYSA-N
XLogP5.47
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate?
The IUPAC name of [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate (CID 90003844) is [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate.
What is the SMILES notation for [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate?
The canonical SMILES for [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate is CCc1nn(-c2ccc(F)cc2)c2cc3c(cc12)C1CCC(OS(N)(=O)=O)(C(F)(F)F)CC1CCC3.
What is the InChIKey of [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate?
The InChIKey is LOXVVQMSMCZTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3S/c1-2-22-21-13-20-15(12-23(21)32(31-22)18-8-6-17(26)7-9-18)4-3-5-16-14-24(25(27,28)29,11-10-19(16)20)35-36(30,33)34/h6-9,12-13,16,19H,2-5,10-11,14H2,1H3,(H2,30,33,34).
What are the key properties of [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate?
[16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate has a molecular weight of 525.57 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate is sourced from PubChem (CID 90003844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).