16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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

C132H126ClF9N20O15 — CID 167595977

IUPAC16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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(Cl)c(-c5c(F)cccc5OC)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCF)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CCN2c3c(c(=O)n(-c4ccccc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)OCC2C1
InChIInChI=1S/C35H34ClF2N5O4.C34H33F3N6O4.C32H31F2N5O3.C31H28F2N4O4/c1-8-25(44)41-16-23-34(45)40(6)33-32(42(23)15-19(41)5)20-14-21(36)26(27-22(37)10-9-11-24(27)47-7)28(38)31(20)43(35(33)46)30-18(4)12-13-39-29(30)17(2)3;1-6-25(45)41-16-23-33(46)40(13-11-35)31-30(42(23)15-19(41)5)20-14-22(37)28(26-21(36)8-7-9-24(26)44)39-32(20)43(34(31)47)29-18(4)10-12-38-27(29)17(2)3;1-5-26(41)37-16-19-14-35-29-30(38(19)15-18(37)4)21-13-23(34)28(27-22(33)10-8-12-25(27)40)36-31(21)39(32(29)42)24-11-7-6-9-20(24)17(2)3;1-4-25(39)35-12-13-36-18(15-35)16-41-29-28(36)20-14-22(33)27(26-21(32)9-7-11-24(26)38)34-30(20)37(31(29)40)23-10-6-5-8-19(23)17(2)3/h8-14,17,19,23H,1,15-16H2,2-7H3;6-10,12,14,17,19,23,44H,1,11,13,15-16H2,2-5H3;5-13,17-19,35,40H,1,14-16H2,2-4H3;4-11,14,17-18,38H,1,12-13,15-16H2,2-3H3
InChIKeyJBMTXPQCPULCMN-UHFFFAOYSA-N
MW2439.02 g/mol
LogP20.70
Rot. Bonds19

About 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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 167595977) has the molecular formula C132H126ClF9N20O15 and a molecular weight of 2439.02 g/mol. Its IUPAC name is 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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 CID167595977
Molecular FormulaC132H126ClF9N20O15
Molecular Weight2439.02 g/mol
Exact Mass2436.93
IUPAC Name16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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(Cl)c(-c5c(F)cccc5OC)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCF)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CCN2c3c(c(=O)n(-c4ccccc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)OCC2C1
InChIInChI=1S/C35H34ClF2N5O4.C34H33F3N6O4.C32H31F2N5O3.C31H28F2N4O4/c1-8-25(44)41-16-23-34(45)40(6)33-32(42(23)15-19(41)5)20-14-21(36)26(27-22(37)10-9-11-24(27)47-7)28(38)31(20)43(35(33)46)30-18(4)12-13-39-29(30)17(2)3;1-6-25(45)41-16-23-33(46)40(13-11-35)31-30(42(23)15-19(41)5)20-14-22(37)28(26-21(36)8-7-9-24(26)44)39-32(20)43(34(31)47)29-18(4)10-12-38-27(29)17(2)3;1-5-26(41)37-16-19-14-35-29-30(38(19)15-18(37)4)21-13-23(34)28(27-22(33)10-8-12-25(27)40)36-31(21)39(32(29)42)24-11-7-6-9-20(24)17(2)3;1-4-25(39)35-12-13-36-18(15-35)16-41-29-28(36)20-14-22(33)27(26-21(32)9-7-11-24(26)38)34-30(20)37(31(29)40)23-10-6-5-8-19(23)17(2)3/h8-14,17,19,23H,1,15-16H2,2-7H3;6-10,12,14,17,19,23,44H,1,11,13,15-16H2,2-5H3;5-13,17-19,35,40H,1,14-16H2,2-4H3;4-11,14,17-18,38H,1,12-13,15-16H2,2-3H3
InChIKeyJBMTXPQCPULCMN-UHFFFAOYSA-N
XLogP20.70
TPSA378.45 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002439.02
LogP ≤ 520.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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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Frequently Asked Questions

What is the IUPAC name of 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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 167595977) is 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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(Cl)c(-c5c(F)cccc5OC)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCF)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CCN2c3c(c(=O)n(-c4ccccc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)OCC2C1.
What is the InChIKey of 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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 JBMTXPQCPULCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF2N5O4.C34H33F3N6O4.C32H31F2N5O3.C31H28F2N4O4/c1-8-25(44)41-16-23-34(45)40(6)33-32(42(23)15-19(41)5)20-14-21(36)26(27-22(37)10-9-11-24(27)47-7)28(38)31(20)43(35(33)46)30-18(4)12-13-39-29(30)17(2)3;1-6-25(45)41-16-23-33(46)40(13-11-35)31-30(42(23)15-19(41)5)20-14-22(37)28(26-21(36)8-7-9-24(26)44)39-32(20)43(34(31)47)29-18(4)10-12-38-27(29)17(2)3;1-5-26(41)37-16-19-14-35-29-30(38(19)15-18(37)4)21-13-23(34)28(27-22(33)10-8-12-25(27)40)36-31(21)39(32(29)42)24-11-7-6-9-20(24)17(2)3;1-4-25(39)35-12-13-36-18(15-35)16-41-29-28(36)20-14-22(33)27(26-21(32)9-7-11-24(26)38)34-30(20)37(31(29)40)23-10-6-5-8-19(23)17(2)3/h8-14,17,19,23H,1,15-16H2,2-7H3;6-10,12,14,17,19,23,44H,1,11,13,15-16H2,2-5H3;5-13,17-19,35,40H,1,14-16H2,2-4H3;4-11,14,17-18,38H,1,12-13,15-16H2,2-3H3.
What are the key properties of 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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 2439.02 g/mol, XLogP of 20.70, 19 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-methyl-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-15-(2-fluoro-6-hydroxyphenyl)-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 167595977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).