11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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

C24H16ClF3N2O2S — CID 25216655

IUPAC11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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)c1n2Cc1cc(SC(F)(F)F)ccc1Cl
InChIInChI=1S/C24H16ClF3N2O2S/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-29-22(16)32-23(31)21(20)30(19)12-14-11-15(6-7-18(14)25)33-24(26,27)28/h3-11H,2,12H2,1H3
InChIKeyJSTILUBXWZTYFO-UHFFFAOYSA-N
MW488.92 g/mol
LogP7.17
Rot. Bonds4

About 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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

11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 25216655) has the molecular formula C24H16ClF3N2O2S and a molecular weight of 488.92 g/mol. Its IUPAC name is 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 Name11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 CID25216655
Molecular FormulaC24H16ClF3N2O2S
Molecular Weight488.92 g/mol
Exact Mass488.06
IUPAC Name11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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)c1n2Cc1cc(SC(F)(F)F)ccc1Cl
InChIInChI=1S/C24H16ClF3N2O2S/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-29-22(16)32-23(31)21(20)30(19)12-14-11-15(6-7-18(14)25)33-24(26,27)28/h3-11H,2,12H2,1H3
InChIKeyJSTILUBXWZTYFO-UHFFFAOYSA-N
XLogP7.17
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.92
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 with MolForge

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Related Compounds

6-Chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide
CID 25216517
4-Fluoro-3-[[9-oxo-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl]methyl]benzamide
CID 25216652
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
14-Fluoro-15-methyl-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 25216785
4-Chloro-5-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-2-fluorobenzenesulfonamide
CID 25216787
11-[(4-Chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-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 25216788
11-[(4-Bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-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 25216789
3-[(15-Ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile
CID 25216913
4,14-Difluoro-11-[(2-fluorophenyl)methyl]-15-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 25216914
11-[(2,5-Difluorophenyl)methyl]-15-ethyl-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 25216915
11-[(2,4-Difluorophenyl)methyl]-15-ethyl-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 25216916
N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide
CID 25216918

Frequently Asked Questions

What is the IUPAC name of 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 25216655) is 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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)c1n2Cc1cc(SC(F)(F)F)ccc1Cl.
What is the InChIKey of 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 JSTILUBXWZTYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O2S/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-29-22(16)32-23(31)21(20)30(19)12-14-11-15(6-7-18(14)25)33-24(26,27)28/h3-11H,2,12H2,1H3.
What are the key properties of 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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?
11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 488.92 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-chloro-5-(trifluoromethylsulfanyl)phenyl]methyl]-15-ethyl-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 25216655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).