(7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C33H32ClFN6O5 — CID 167409755

About (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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 167409755) has the molecular formula C33H32ClFN6O5 and a molecular weight of 650.13 g/mol. Its IUPAC name is (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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: (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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: 167409755
• Molecular Formula: C33H32ClFN6O5
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.23
• IUPAC Name: (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)C=C)CCN2c2c1c(=O)n(-c1c(C)cc(=O)n(C)c1C(C)C)c1nc(-c3c(O)cccc3F)c(Cl)cc21
• InChI: InChI=1S/C33H32ClFN6O5/c1-7-23(43)39-11-12-40-21(15-39)32(45)38(6)30-29(40)18-14-19(34)26(25-20(35)9-8-10-22(25)42)36-31(18)41(33(30)46)28-17(4)13-24(44)37(5)27(28)16(2)3/h7-10,13-14,16,21,42H,1,11-12,15H2,2-6H3/t21-/m1/s1/i6D3
• InChIKey: QPLFNMDTLJINRE-YMAPCIHWSA-N
• XLogP: 3.86
• TPSA: 120.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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 (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409755) is (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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 (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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 (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)C=C)CCN2c2c1c(=O)n(-c1c(C)cc(=O)n(C)c1C(C)C)c1nc(-c3c(O)cccc3F)c(Cl)cc21.

What is the InChIKey of (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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 QPLFNMDTLJINRE-YMAPCIHWSA-N. The full InChI is InChI=1S/C33H32ClFN6O5/c1-7-23(43)39-11-12-40-21(15-39)32(45)38(6)30-29(40)18-14-19(34)26(25-20(35)9-8-10-22(25)42)36-31(18)41(33(30)46)28-17(4)13-24(44)37(5)27(28)16(2)3/h7-10,13-14,16,21,42H,1,11-12,15H2,2-6H3/t21-/m1/s1/i6D3.

What are the key properties of (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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 650.13 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-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 167409755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).