15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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

C32H29Cl2FN6O4 — CID 166056453

About 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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

15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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 166056453) has the molecular formula C32H29Cl2FN6O4 and a molecular weight of 651.53 g/mol. Its IUPAC name is 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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: 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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: 166056453
• Molecular Formula: C32H29Cl2FN6O4
• Molecular Weight: 651.53 g/mol
• Exact Mass: 650.16
• IUPAC Name: 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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)N1CC2C(=O)Nc3c(c4cc(F)c(-c5cc(O)cc(Cl)c5Cl)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C32H29Cl2FN6O4/c1-6-23(43)39-13-22-31(44)38-27-29(40(22)12-16(39)5)19-11-21(35)26(18-9-17(42)10-20(33)24(18)34)37-30(19)41(32(27)45)28-15(4)7-8-36-25(28)14(2)3/h6-11,14,16,22,42H,1,12-13H2,2-5H3,(H,38,44)
• InChIKey: DNGUOWIJMFIQPA-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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 166056453) is 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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)N1CC2C(=O)Nc3c(c4cc(F)c(-c5cc(O)cc(Cl)c5Cl)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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 DNGUOWIJMFIQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2FN6O4/c1-6-23(43)39-13-22-31(44)38-27-29(40(22)12-16(39)5)19-11-21(35)26(18-9-17(42)10-20(33)24(18)34)37-30(19)41(32(27)45)28-15(4)7-8-36-25(28)14(2)3/h6-11,14,16,22,42H,1,12-13H2,2-5H3,(H,38,44).

What are the key properties of 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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?

15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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 651.53 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,3-dichloro-5-hydroxyphenyl)-16-fluoro-4-methyl-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 166056453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).