ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide

C80H69F3N4O14S3 — CID 159889941

IUPACethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide
SMILESC=C1c2ccccc2CN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)OCC)c3cc21.CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)c1ccccc1CN3S(C)(=O)=O.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)c1ccccc1CN3S(C)(=O)=O
InChIInChI=1S/C27H24FNO5S.C27H22FNO5S.C26H23FN2O4S/c2*1-4-33-27(30)25-22-13-21-16(2)20-8-6-5-7-18(20)15-29(35(3,31)32)23(21)14-24(22)34-26(25)17-9-11-19(28)12-10-17;1-15-19-7-5-4-6-17(19)14-29(34(3,31)32)22-13-23-21(12-20(15)22)24(26(30)28-2)25(33-23)16-8-10-18(27)11-9-16/h5-14,16H,4,15H2,1-3H3;5-14H,2,4,15H2,1,3H3;4-13,15H,14H2,1-3H3,(H,28,30)
InChIKeyNUPUPJJLRUWXTH-UHFFFAOYSA-N
MW1463.64 g/mol
LogP16.63
Rot. Bonds11

About ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide

ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide (PubChem CID 159889941) has the molecular formula C80H69F3N4O14S3 and a molecular weight of 1463.64 g/mol. Its IUPAC name is ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide.

Molecular Properties

Compound Nameethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide
PubChem CID159889941
Molecular FormulaC80H69F3N4O14S3
Molecular Weight1463.64 g/mol
Exact Mass1462.39
IUPAC Nameethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide
SMILESC=C1c2ccccc2CN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)OCC)c3cc21.CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)c1ccccc1CN3S(C)(=O)=O.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)c1ccccc1CN3S(C)(=O)=O
InChIInChI=1S/C27H24FNO5S.C27H22FNO5S.C26H23FN2O4S/c2*1-4-33-27(30)25-22-13-21-16(2)20-8-6-5-7-18(20)15-29(35(3,31)32)23(21)14-24(22)34-26(25)17-9-11-19(28)12-10-17;1-15-19-7-5-4-6-17(19)14-29(34(3,31)32)22-13-23-21(12-20(15)22)24(26(30)28-2)25(33-23)16-8-10-18(27)11-9-16/h5-14,16H,4,15H2,1-3H3;5-14H,2,4,15H2,1,3H3;4-13,15H,14H2,1-3H3,(H,28,30)
InChIKeyNUPUPJJLRUWXTH-UHFFFAOYSA-N
XLogP16.63
TPSA233.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.64
LogP ≤ 516.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide with MolForge

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Related Compounds

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CID 70800642
ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
CID 70800616
8-(4-fluorophenyl)-7-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-3,7-dicarboxamide
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2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
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8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330420
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57331113
(3S,5S)-3-(dimethylphosphorylmethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801045
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330363
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
CID 69191034
(3R,5S)-8-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-1-methylsulfonyl-3-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800873

Frequently Asked Questions

What is the IUPAC name of ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide?
The IUPAC name of ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide (CID 159889941) is ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide.
What is the SMILES notation for ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide?
The canonical SMILES for ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide is C=C1c2ccccc2CN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)OCC)c3cc21.CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)c1ccccc1CN3S(C)(=O)=O.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)c1ccccc1CN3S(C)(=O)=O.
What is the InChIKey of ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide?
The InChIKey is NUPUPJJLRUWXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO5S.C27H22FNO5S.C26H23FN2O4S/c2*1-4-33-27(30)25-22-13-21-16(2)20-8-6-5-7-18(20)15-29(35(3,31)32)23(21)14-24(22)34-26(25)17-9-11-19(28)12-10-17;1-15-19-7-5-4-6-17(19)14-29(34(3,31)32)22-13-23-21(12-20(15)22)24(26(30)28-2)25(33-23)16-8-10-18(27)11-9-16/h5-14,16H,4,15H2,1-3H3;5-14H,2,4,15H2,1,3H3;4-13,15H,14H2,1-3H3,(H,28,30).
What are the key properties of ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide?
ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide has a molecular weight of 1463.64 g/mol, XLogP of 16.63, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide is sourced from PubChem (CID 159889941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).