16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C100H97F5N16O10 — CID 167634729

IUPAC16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H33FN6O3.C33H31F2N5O4.C33H33F2N5O3/c1-6-28(42)39-16-21-17-44-32-31(40(21)15-20(39)5)23-13-25(35)30(29-19(4)11-12-26-24(29)14-36-38-26)37-33(23)41(34(32)43)27-10-8-7-9-22(27)18(2)3;1-6-26(42)38-16-24-32(43)37(5)30-29(39(24)15-18(38)4)20-14-22(35)28(27-21(34)11-9-13-25(27)41)36-31(20)40(33(30)44)23-12-8-7-10-19(23)17(2)3;1-6-27(42)38-17-20-16-37(5)31-30(39(20)15-19(38)4)22-14-24(35)29(28-23(34)11-9-13-26(28)41)36-32(22)40(33(31)43)25-12-8-7-10-21(25)18(2)3/h6-14,18,20-21H,1,15-17H2,2-5H3,(H,36,38);6-14,17-18,24,41H,1,15-16H2,2-5H3;6-14,18-20,41H,1,15-17H2,2-5H3
InChIKeyOHRYVRJWDDOTPI-UHFFFAOYSA-N
MW1777.97 g/mol
LogP15.41
Rot. Bonds12

About 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167634729) has the molecular formula C100H97F5N16O10 and a molecular weight of 1777.97 g/mol. Its IUPAC name is 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID167634729
Molecular FormulaC100H97F5N16O10
Molecular Weight1777.97 g/mol
Exact Mass1776.75
IUPAC Name16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H33FN6O3.C33H31F2N5O4.C33H33F2N5O3/c1-6-28(42)39-16-21-17-44-32-31(40(21)15-20(39)5)23-13-25(35)30(29-19(4)11-12-26-24(29)14-36-38-26)37-33(23)41(34(32)43)27-10-8-7-9-22(27)18(2)3;1-6-26(42)38-16-24-32(43)37(5)30-29(39(24)15-18(38)4)20-14-22(35)28(27-21(34)11-9-13-25(27)41)36-31(20)40(33(30)44)23-12-8-7-10-19(23)17(2)3;1-6-27(42)38-17-20-16-37(5)31-30(39(20)15-19(38)4)22-14-24(35)29(28-23(34)11-9-13-26(28)41)36-32(22)40(33(31)43)25-12-8-7-10-21(25)18(2)3/h6-14,18,20-21H,1,15-17H2,2-5H3,(H,36,38);6-14,17-18,24,41H,1,15-16H2,2-5H3;6-14,18-20,41H,1,15-17H2,2-5H3
InChIKeyOHRYVRJWDDOTPI-UHFFFAOYSA-N
XLogP15.41
TPSA277.24 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.97
LogP ≤ 515.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Related Compounds

9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 157493479
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-(1-methylcyclopropyl)pyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(3-fluoro-2-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 160005364
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 172055212
1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde
CID 158194999
6-chloro-1-(2,6-diethylphenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-2-hydroxy-4-methylphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-methyl-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 159204564
7-(3-aminoisoquinolin-1-yl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-pentan-3-ylpyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(5-methyl-1H-isoindol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 159545922
1-[4-[(6R,7R)-2-[2-(dimethylamino)ethoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 161087662
1-[4-[2-[2-(diethylamino)ethoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 161425108
(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde;3-[4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 162226578
7-(2-amino-6-fluorophenyl)-1-[6-[2-(dimethylamino)ethoxy]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[6-[2-(dimethylamino)ethoxy]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 163744672
1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 165069757
16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-4,12-dimethyl-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-4-methyl-12-pentan-3-yl-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167542211

Frequently Asked Questions

What is the IUPAC name of 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167634729) is 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is OHRYVRJWDDOTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3.C33H31F2N5O4.C33H33F2N5O3/c1-6-28(42)39-16-21-17-44-32-31(40(21)15-20(39)5)23-13-25(35)30(29-19(4)11-12-26-24(29)14-36-38-26)37-33(23)41(34(32)43)27-10-8-7-9-22(27)18(2)3;1-6-26(42)38-16-24-32(43)37(5)30-29(39(24)15-18(38)4)20-14-22(35)28(27-21(34)11-9-13-25(27)41)36-31(20)40(33(30)44)23-12-8-7-10-19(23)17(2)3;1-6-27(42)38-17-20-16-37(5)31-30(39(20)15-19(38)4)22-14-24(35)29(28-23(34)11-9-13-26(28)41)36-32(22)40(33(31)43)25-12-8-7-10-21(25)18(2)3/h6-14,18,20-21H,1,15-17H2,2-5H3,(H,36,38);6-14,17-18,24,41H,1,15-16H2,2-5H3;6-14,18-20,41H,1,15-17H2,2-5H3.
What are the key properties of 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 1777.97 g/mol, XLogP of 15.41, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167634729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).