(4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione

C34H34ClFN6O4 — CID 167409751

About (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione

(4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione (PubChem CID 167409751) has the molecular formula C34H34ClFN6O4 and a molecular weight of 648.15 g/mol. Its IUPAC name is (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione.

Molecular Properties

• Compound Name: (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione
• PubChem CID: 167409751
• Molecular Formula: C34H34ClFN6O4
• Molecular Weight: 648.15 g/mol
• Exact Mass: 647.25
• IUPAC Name: (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione
• SMILES: [2H]C([2H])([2H])N1C(=O)C[C@H]2CN(C(=O)C=C)[C@H](C)CN2c2c1c(=O)n(-c1c(C)ccnc1C(C)C)c1nc(-c3c(O)cccc3F)c(Cl)cc21
• InChI: InChI=1S/C34H34ClFN6O4/c1-7-25(44)40-16-20-13-26(45)39(6)32-31(41(20)15-19(40)5)21-14-22(35)29(27-23(36)9-8-10-24(27)43)38-33(21)42(34(32)46)30-18(4)11-12-37-28(30)17(2)3/h7-12,14,17,19-20,43H,1,13,15-16H2,2-6H3/t19-,20+/m1/s1/i6D3
• InChIKey: MUYCRWMPDJBVML-JYOJHHMKSA-N
• XLogP: 5.34
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.15
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione?

The IUPAC name of (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione (CID 167409751) is (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione.

What is the SMILES notation for (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione?

The canonical SMILES for (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione is [2H]C([2H])([2H])N1C(=O)C[C@H]2CN(C(=O)C=C)[C@H](C)CN2c2c1c(=O)n(-c1c(C)ccnc1C(C)C)c1nc(-c3c(O)cccc3F)c(Cl)cc21.

What is the InChIKey of (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione?

The InChIKey is MUYCRWMPDJBVML-JYOJHHMKSA-N. The full InChI is InChI=1S/C34H34ClFN6O4/c1-7-25(44)40-16-20-13-26(45)39(6)32-31(41(20)15-19(40)5)21-14-22(35)29(27-23(36)9-8-10-24(27)43)38-33(21)42(34(32)46)30-18(4)11-12-37-28(30)17(2)3/h7-12,14,17,19-20,43H,1,13,15-16H2,2-6H3/t19-,20+/m1/s1/i6D3.

What are the key properties of (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione?

(4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione has a molecular weight of 648.15 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione is sourced from PubChem (CID 167409751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).