14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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

C68H67Cl2F4N11O7 — CID 167204185

About 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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

14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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 (PubChem CID 167204185) has the molecular formula C68H67Cl2F4N11O7 and a molecular weight of 1297.25 g/mol. Its IUPAC name is 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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.

Molecular Properties

• Compound Name: 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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
• PubChem CID: 167204185
• Molecular Formula: C68H67Cl2F4N11O7
• Molecular Weight: 1297.25 g/mol
• Exact Mass: 1295.45
• IUPAC Name: 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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
• SMILES: C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(O)cccc5F)c(Cl)c4n(-c4c(C(C)C)nc(C(=C)C(=O)N5CC6CNc7c(c8cc(F)c(-c9c(O)cccc9F)c(Cl)c8n(-c8c(C(C)C)ncnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C68H67Cl2F4N11O7/c1-13-46(88)80-26-37-27-92-64-61(83(37)23-33(80)10)39-21-43(74)50(48-41(72)17-15-19-45(48)87)52(70)59(39)85(68(64)91)63-55(31(6)7)78-65(79-56(63)32(8)9)35(12)66(89)81-25-36-22-75-57-60(82(36)24-34(81)11)38-20-42(73)49(47-40(71)16-14-18-44(47)86)51(69)58(38)84(67(57)90)62-53(29(2)3)76-28-77-54(62)30(4)5/h13-21,28-34,36-37,75,86-87H,1,12,22-27H2,2-11H3
• InChIKey: LETADYRWLSNADN-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 204.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.25
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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?

The IUPAC name of 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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 (CID 167204185) is 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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.

What is the SMILES notation for 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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?

The canonical SMILES for 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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 is C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(O)cccc5F)c(Cl)c4n(-c4c(C(C)C)nc(C(=C)C(=O)N5CC6CNc7c(c8cc(F)c(-c9c(O)cccc9F)c(Cl)c8n(-c8c(C(C)C)ncnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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?

The InChIKey is LETADYRWLSNADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H67Cl2F4N11O7/c1-13-46(88)80-26-37-27-92-64-61(83(37)23-33(80)10)39-21-43(74)50(48-41(72)17-15-19-45(48)87)52(70)59(39)85(68(64)91)63-55(31(6)7)78-65(79-56(63)32(8)9)35(12)66(89)81-25-36-22-75-57-60(82(36)24-34(81)11)38-20-42(73)49(47-40(71)16-14-18-44(47)86)51(69)58(38)84(67(57)90)62-53(29(2)3)76-28-77-54(62)30(4)5/h13-21,28-34,36-37,75,86-87H,1,12,22-27H2,2-11H3.

What are the key properties of 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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?

14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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 has a molecular weight of 1297.25 g/mol, XLogP of 12.51, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-12-[2-[3-[14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-16-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 is sourced from PubChem (CID 167204185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).