11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C94H89Cl3F6N20O11 — CID 167575176

About 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167575176) has the molecular formula C94H89Cl3F6N20O11 and a molecular weight of 1895.22 g/mol. Its IUPAC name is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 167575176
• Molecular Formula: C94H89Cl3F6N20O11
• Molecular Weight: 1895.22 g/mol
• Exact Mass: 1892.60
• IUPAC Name: 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)ccc(F)c5F)c(Cl)c(c34)N(C)C(=O)C2C1.C=CC(=O)N1CC2CNc3c(Cl)c(-c4c(O)ccc(F)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2COc3c(Cl)c(-c4c(O)ccc(F)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C32H30ClF2N7O4.C31H30ClF2N7O3.C31H29ClF2N6O4/c1-7-20(44)40-12-16(5)41-18(13-40)31(45)39(6)28-22-29(37-26(23(28)33)21-19(43)9-8-17(34)24(21)35)42(32(46)38-30(22)41)27-15(4)10-11-36-25(27)14(2)3;1-6-20(43)39-13-17-11-36-26-22-29(40(17)12-16(39)5)38-31(44)41(28-15(4)9-10-35-25(28)14(2)3)30(22)37-27(23(26)32)21-19(42)8-7-18(33)24(21)34;1-6-20(42)38-12-17-13-44-28-22-29(39(17)11-16(38)5)37-31(43)40(27-15(4)9-10-35-25(27)14(2)3)30(22)36-26(23(28)32)21-19(41)8-7-18(33)24(21)34/h7-11,14,16,18,43H,1,12-13H2,2-6H3;6-10,14,16-17,36,42H,1,11-13H2,2-5H3;6-10,14,16-17,41H,1,11-13H2,2-5H3
• InChIKey: GKWBECWIRRXTMS-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 354.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.22
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167575176) is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)ccc(F)c5F)c(Cl)c(c34)N(C)C(=O)C2C1.C=CC(=O)N1CC2CNc3c(Cl)c(-c4c(O)ccc(F)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2COc3c(Cl)c(-c4c(O)ccc(F)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is GKWBECWIRRXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N7O4.C31H30ClF2N7O3.C31H29ClF2N6O4/c1-7-20(44)40-12-16(5)41-18(13-40)31(45)39(6)28-22-29(37-26(23(28)33)21-19(43)9-8-17(34)24(21)35)42(32(46)38-30(22)41)27-15(4)10-11-36-25(27)14(2)3;1-6-20(43)39-13-17-11-36-26-22-29(40(17)12-16(39)5)38-31(44)41(28-15(4)9-10-35-25(28)14(2)3)30(22)37-27(23(26)32)21-19(42)8-7-18(33)24(21)34;1-6-20(42)38-12-17-13-44-28-22-29(39(17)11-16(38)5)37-31(43)40(27-15(4)9-10-35-25(27)14(2)3)30(22)36-26(23(28)32)21-19(41)8-7-18(33)24(21)34/h7-11,14,16,18,43H,1,12-13H2,2-6H3;6-10,14,16-17,36,42H,1,11-13H2,2-5H3;6-10,14,16-17,41H,1,11-13H2,2-5H3.

What are the key properties of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 1895.22 g/mol, XLogP of 14.30, 12 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167575176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).