15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C24H17F3N2O4S — CID 25216656

IUPAC15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1c(F)c(F)cc(S(C)(=O)=O)c1F
InChIInChI=1S/C24H17F3N2O4S/c1-3-12-6-7-17-14(9-12)19-13-5-4-8-28-23(13)33-24(30)22(19)29(17)11-15-20(26)16(25)10-18(21(15)27)34(2,31)32/h4-10H,3,11H2,1-2H3
InChIKeyKEKHQUVABRUHCS-UHFFFAOYSA-N
MW486.47 g/mol
LogP4.73
Rot. Bonds4

About 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 25216656) has the molecular formula C24H17F3N2O4S and a molecular weight of 486.47 g/mol. Its IUPAC name is 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID25216656
Molecular FormulaC24H17F3N2O4S
Molecular Weight486.47 g/mol
Exact Mass486.09
IUPAC Name15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1c(F)c(F)cc(S(C)(=O)=O)c1F
InChIInChI=1S/C24H17F3N2O4S/c1-3-12-6-7-17-14(9-12)19-13-5-4-8-28-23(13)33-24(30)22(19)29(17)11-15-20(26)16(25)10-18(21(15)27)34(2,31)32/h4-10H,3,11H2,1-2H3
InChIKeyKEKHQUVABRUHCS-UHFFFAOYSA-N
XLogP4.73
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 25216656) is 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is CCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1c(F)c(F)cc(S(C)(=O)=O)c1F.
What is the InChIKey of 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is KEKHQUVABRUHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4S/c1-3-12-6-7-17-14(9-12)19-13-5-4-8-28-23(13)33-24(30)22(19)29(17)11-15-20(26)16(25)10-18(21(15)27)34(2,31)32/h4-10H,3,11H2,1-2H3.
What are the key properties of 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 486.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 25216656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).