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

C23H14F4N2O4S — CID 25216785

IUPAC14-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
SMILESCc1cc2c3c4cccnc4oc(=O)c3n(Cc3c(F)c(F)cc(S(C)(=O)=O)c3F)c2cc1F
InChIInChI=1S/C23H14F4N2O4S/c1-10-6-12-16(7-14(10)24)29(21-18(12)11-4-3-5-28-22(11)33-23(21)30)9-13-19(26)15(25)8-17(20(13)27)34(2,31)32/h3-8H,9H2,1-2H3
InChIKeyWZFAWXJQEYQQJQ-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.61
Rot. Bonds3

About 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

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 (PubChem CID 25216785) has the molecular formula C23H14F4N2O4S and a molecular weight of 490.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID25216785
Molecular FormulaC23H14F4N2O4S
Molecular Weight490.43 g/mol
Exact Mass490.06
IUPAC Name14-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
SMILESCc1cc2c3c4cccnc4oc(=O)c3n(Cc3c(F)c(F)cc(S(C)(=O)=O)c3F)c2cc1F
InChIInChI=1S/C23H14F4N2O4S/c1-10-6-12-16(7-14(10)24)29(21-18(12)11-4-3-5-28-22(11)33-23(21)30)9-13-19(26)15(25)8-17(20(13)27)34(2,31)32/h3-8H,9H2,1-2H3
InChIKeyWZFAWXJQEYQQJQ-UHFFFAOYSA-N
XLogP4.61
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

11-[(2-Fluoro-5-nitrophenyl)methyl]-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-9-one
CID 25216519
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
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
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
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
11-[(2-Fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one
CID 25216917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c4cccnc4oc(=O)c3n(Cc3c(F)c(F)cc(S(C)(=O)=O)c3F)c2cc1F.
What is the InChIKey of 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?
The InChIKey is WZFAWXJQEYQQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N2O4S/c1-10-6-12-16(7-14(10)24)29(21-18(12)11-4-3-5-28-22(11)33-23(21)30)9-13-19(26)15(25)8-17(20(13)27)34(2,31)32/h3-8H,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 490.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25216785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).