16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C105H98ClF7N18O13 — CID 174024765

About 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 174024765) has the molecular formula C105H98ClF7N18O13 and a molecular weight of 1988.49 g/mol. Its IUPAC name is 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 174024765
• Molecular Formula: C105H98ClF7N18O13
• Molecular Weight: 1988.49 g/mol
• Exact Mass: 1986.71
• IUPAC Name: 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)nc(/C=C/C(=O)N5CC6C(=O)N(C7CN(C)C7)c7c(c8cc(Cl)c(-c9c(O)cccc9F)nc8n(-c8c(C)cc(/C=C\C(=O)N9CC%10C(=O)N(C%11COC%11)c%11c(c%12cc(F)c(-c%13c(O)cccc%13F)c(F)c%12n(-c%12c(C)ccnc%12C(C)C)c%11=O)N%10CC9C)nc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C105H98ClF7N18O13/c1-16-74(135)121-41-67-100(138)120(15)96-93(124(67)36-51(121)10)58-34-65(110)81(78-63(108)21-18-24-71(78)133)83(113)92(58)130(103(96)141)90-54(13)115-73(117-86(90)48(6)7)27-29-76(137)123-42-68-101(139)127(56-39-119(14)40-56)98-95(126(68)38-53(123)12)60-33-61(106)87(79-64(109)22-19-25-72(79)134)118-99(60)131(105(98)143)89-50(9)32-55(116-85(89)47(4)5)26-28-75(136)122-43-69-102(140)128(57-44-144-45-57)97-94(125(69)37-52(122)11)59-35-66(111)80(77-62(107)20-17-23-70(77)132)82(112)91(59)129(104(97)142)88-49(8)30-31-114-84(88)46(2)3/h16-35,46-48,51-53,56-57,67-69,132-134H,1,36-45H2,2-15H3/b28-26-,29-27+
• InChIKey: NRHNLGZHVSFMOA-CMFFYZNBSA-N
• XLogP: 13.83
• TPSA: 335.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1988.49
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 174024765) is 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)nc(/C=C/C(=O)N5CC6C(=O)N(C7CN(C)C7)c7c(c8cc(Cl)c(-c9c(O)cccc9F)nc8n(-c8c(C)cc(/C=C\C(=O)N9CC%10C(=O)N(C%11COC%11)c%11c(c%12cc(F)c(-c%13c(O)cccc%13F)c(F)c%12n(-c%12c(C)ccnc%12C(C)C)c%11=O)N%10CC9C)nc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is NRHNLGZHVSFMOA-CMFFYZNBSA-N. The full InChI is InChI=1S/C105H98ClF7N18O13/c1-16-74(135)121-41-67-100(138)120(15)96-93(124(67)36-51(121)10)58-34-65(110)81(78-63(108)21-18-24-71(78)133)83(113)92(58)130(103(96)141)90-54(13)115-73(117-86(90)48(6)7)27-29-76(137)123-42-68-101(139)127(56-39-119(14)40-56)98-95(126(68)38-53(123)12)60-33-61(106)87(79-64(109)22-19-25-72(79)134)118-99(60)131(105(98)143)89-50(9)32-55(116-85(89)47(4)5)26-28-75(136)122-43-69-102(140)128(57-44-144-45-57)97-94(125(69)37-52(122)11)59-35-66(111)80(77-62(107)20-17-23-70(77)132)82(112)91(59)129(104(97)142)88-49(8)30-31-114-84(88)46(2)3/h16-35,46-48,51-53,56-57,67-69,132-134H,1,36-45H2,2-15H3/b28-26-,29-27+.

What are the key properties of 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 1988.49 g/mol, XLogP of 13.83, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-5-[(E)-3-[5-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4-methyl-6-propan-2-ylpyrimidin-2-yl]prop-2-enoyl]-12-[6-[(Z)-3-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 174024765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).