16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 166056094

About 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 166056094) has the molecular formula C33H32ClFN6O4 and a molecular weight of 631.11 g/mol. Its IUPAC name is 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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: 166056094
• Molecular Formula: C33H32ClFN6O4
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.22
• IUPAC Name: 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)C2C1
• InChI: InChI=1S/C33H32ClFN6O4/c1-7-24(43)39-14-18(5)40-22(15-39)32(44)38(6)30-29(40)19-13-20(34)27(25-21(35)9-8-10-23(25)42)37-31(19)41(33(30)45)28-17(4)11-12-36-26(28)16(2)3/h7-13,16,18,22,42H,1,14-15H2,2-6H3
• InChIKey: KQJPGXHWMLFHBN-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	4.95
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 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166056094) is 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)C2C1.

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

What are the key properties of 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 631.11 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 166056094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).