16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

C135H137Cl3F8N22O13 — CID 167624226

IUPAC16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESC=CC(=O)N1CC2CN(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2Cc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H37ClF2N6O3.C34H35ClF2N6O3.C34H34ClF2N5O4.C32H31F2N5O3/c1-8-25(46)42-15-20-14-41(7)34-32(43(20)13-19(42)6)21-12-22(36)26(27-23(37)10-9-11-24(27)45)28(38)31(21)44(35(34)47)33-29(17(2)3)39-16-40-30(33)18(4)5;1-7-24(45)41-14-19-12-38-30-32(42(19)13-18(41)6)20-11-21(35)25(26-22(36)9-8-10-23(26)44)27(37)31(20)43(34(30)46)33-28(16(2)3)39-15-40-29(33)17(4)5;1-7-24(44)40-13-19-14-46-33-31(41(19)12-18(40)6)20-11-21(35)25(26-22(36)9-8-10-23(26)43)27(37)30(20)42(34(33)45)32-28(16(2)3)38-15-39-29(32)17(4)5;1-6-25(41)37-15-19-12-21-30(38(19)14-18(37)5)20-13-23(34)28(26-22(33)8-7-9-24(26)40)36-31(20)39(32(21)42)29-17(4)10-11-35-27(29)16(2)3/h8-12,16-20,45H,1,13-15H2,2-7H3;7-11,15-19,38,44H,1,12-14H2,2-6H3;7-11,15-19,43H,1,12-14H2,2-6H3;6-11,13,16,18-19,40H,1,12,14-15H2,2-5H3
InChIKeyMWERBKYDZSFGEG-UHFFFAOYSA-N
MW2534.06 g/mol
LogP24.05
Rot. Bonds19

About 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 167624226) has the molecular formula C135H137Cl3F8N22O13 and a molecular weight of 2534.06 g/mol. Its IUPAC name is 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
PubChem CID167624226
Molecular FormulaC135H137Cl3F8N22O13
Molecular Weight2534.06 g/mol
Exact Mass2530.97
IUPAC Name16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESC=CC(=O)N1CC2CN(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2Cc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H37ClF2N6O3.C34H35ClF2N6O3.C34H34ClF2N5O4.C32H31F2N5O3/c1-8-25(46)42-15-20-14-41(7)34-32(43(20)13-19(42)6)21-12-22(36)26(27-23(37)10-9-11-24(27)45)28(38)31(21)44(35(34)47)33-29(17(2)3)39-16-40-30(33)18(4)5;1-7-24(45)41-14-19-12-38-30-32(42(19)13-18(41)6)20-11-21(35)25(26-22(36)9-8-10-23(26)44)27(37)31(20)43(34(30)46)33-28(16(2)3)39-15-40-29(33)17(4)5;1-7-24(44)40-13-19-14-46-33-31(41(19)12-18(40)6)20-11-21(35)25(26-22(36)9-8-10-23(26)43)27(37)30(20)42(34(33)45)32-28(16(2)3)38-15-39-29(32)17(4)5;1-6-25(41)37-15-19-12-21-30(38(19)14-18(37)5)20-13-23(34)28(26-22(33)8-7-9-24(26)40)36-31(20)39(32(21)42)29-17(4)10-11-35-27(29)16(2)3/h8-12,16-20,45H,1,13-15H2,2-7H3;7-11,15-19,38,44H,1,12-14H2,2-6H3;7-11,15-19,43H,1,12-14H2,2-6H3;6-11,13,16,18-19,40H,1,12,14-15H2,2-5H3
InChIKeyMWERBKYDZSFGEG-UHFFFAOYSA-N
XLogP24.05
TPSA390.74 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002534.06
LogP ≤ 524.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (CID 167624226) is 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is C=CC(=O)N1CC2CN(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2Cc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is MWERBKYDZSFGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF2N6O3.C34H35ClF2N6O3.C34H34ClF2N5O4.C32H31F2N5O3/c1-8-25(46)42-15-20-14-41(7)34-32(43(20)13-19(42)6)21-12-22(36)26(27-23(37)10-9-11-24(27)45)28(38)31(21)44(35(34)47)33-29(17(2)3)39-16-40-30(33)18(4)5;1-7-24(45)41-14-19-12-38-30-32(42(19)13-18(41)6)20-11-21(35)25(26-22(36)9-8-10-23(26)44)27(37)31(20)43(34(30)46)33-28(16(2)3)39-15-40-29(33)17(4)5;1-7-24(44)40-13-19-14-46-33-31(41(19)12-18(40)6)20-11-21(35)25(26-22(36)9-8-10-23(26)43)27(37)30(20)42(34(33)45)32-28(16(2)3)38-15-39-29(32)17(4)5;1-6-25(41)37-15-19-12-21-30(38(19)14-18(37)5)20-13-23(34)28(26-22(33)8-7-9-24(26)40)36-31(20)39(32(21)42)29-17(4)10-11-35-27(29)16(2)3/h8-12,16-20,45H,1,13-15H2,2-7H3;7-11,15-19,38,44H,1,12-14H2,2-6H3;7-11,15-19,43H,1,12-14H2,2-6H3;6-11,13,16,18-19,40H,1,12,14-15H2,2-5H3.
What are the key properties of 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 2534.06 g/mol, XLogP of 24.05, 19 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 167624226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).