(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

C33H32ClFN6O4 — CID 156732222

About (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 156732222) has the molecular formula C33H32ClFN6O4 and a molecular weight of 634.13 g/mol. Its IUPAC name is (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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: 156732222
• Molecular Formula: C33H32ClFN6O4
• Molecular Weight: 634.13 g/mol
• Exact Mass: 633.23
• IUPAC Name: (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc1C(C)C)c1nc(-c3c(F)cccc3OC)c(Cl)cc21
• InChI: InChI=1S/C33H32ClFN6O4/c1-7-24(42)39-13-14-40-22(16-39)32(43)38(5)30-29(40)19-15-20(34)27(25-21(35)9-8-10-23(25)45-6)37-31(19)41(33(30)44)28-18(4)11-12-36-26(28)17(2)3/h7-12,15,17,22H,1,13-14,16H2,2-6H3/t22-/m1/s1/i5D3
• InChIKey: AYKQATWYEXPOOJ-JRKKGZPASA-N
• XLogP: 4.86
• TPSA: 100.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.13
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
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 (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 156732222) is (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc1C(C)C)c1nc(-c3c(F)cccc3OC)c(Cl)cc21.

What is the InChIKey of (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 AYKQATWYEXPOOJ-JRKKGZPASA-N. The full InChI is InChI=1S/C33H32ClFN6O4/c1-7-24(42)39-13-14-40-22(16-39)32(43)38(5)30-29(40)19-15-20(34)27(25-21(35)9-8-10-23(25)45-6)37-31(19)41(33(30)44)28-18(4)11-12-36-26(28)17(2)3/h7-12,15,17,22H,1,13-14,16H2,2-6H3/t22-/m1/s1/i5D3.

What are the key properties of (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 634.13 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 156732222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).