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

C66H63ClF4N10O7 — CID 167204161

About 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167204161) has the molecular formula C66H63ClF4N10O7 and a molecular weight of 1219.74 g/mol. Its IUPAC name is 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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: 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167204161
• Molecular Formula: C66H63ClF4N10O7
• Molecular Weight: 1219.74 g/mol
• Exact Mass: 1218.45
• IUPAC Name: 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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)N1CC2Cc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)cc(C(=C)C(=O)N5CC6COc7c(c8cc(Cl)c(-c9c(O)cccc9F)c(F)c8n(-c8c(C(C)C)ncnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C66H63ClF4N10O7/c1-12-48(84)76-25-36-20-40-58(78(36)23-33(76)9)39-22-44(70)56(51-43(69)16-14-18-47(51)83)75-63(39)81(65(40)86)57-32(8)19-45(74-55(57)31(6)7)35(11)64(85)77-26-37-27-88-62-60(79(37)24-34(77)10)38-21-41(67)49(50-42(68)15-13-17-46(50)82)52(71)59(38)80(66(62)87)61-53(29(2)3)72-28-73-54(61)30(4)5/h12-19,21-22,28-31,33-34,36-37,82-83H,1,11,20,23-27H2,2-10H3
• InChIKey: FLSUQIYWLQTIOU-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 192.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.74
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167204161) is 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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)N1CC2Cc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)cc(C(=C)C(=O)N5CC6COc7c(c8cc(Cl)c(-c9c(O)cccc9F)c(F)c8n(-c8c(C(C)C)ncnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 FLSUQIYWLQTIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63ClF4N10O7/c1-12-48(84)76-25-36-20-40-58(78(36)23-33(76)9)39-22-44(70)56(51-43(69)16-14-18-47(51)83)75-63(39)81(65(40)86)57-32(8)19-45(74-55(57)31(6)7)35(11)64(85)77-26-37-27-88-62-60(79(37)24-34(77)10)38-21-41(67)49(50-42(68)15-13-17-46(50)82)52(71)59(38)80(66(62)87)61-53(29(2)3)72-28-73-54(61)30(4)5/h12-19,21-22,28-31,33-34,36-37,82-83H,1,11,20,23-27H2,2-10H3.

What are the key properties of 16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 1219.74 g/mol, XLogP of 11.17, 10 rotatable bonds, 2 hydrogen bond donors, and 15 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-5-[2-[5-[4-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-9-oxo-14-prop-2-enoyl-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-8-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 167204161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).