11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C32H33ClFN7O3 — CID 165159277

About 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 165159277) has the molecular formula C32H33ClFN7O3 and a molecular weight of 618.11 g/mol. Its IUPAC name is 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 165159277
• Molecular Formula: C32H33ClFN7O3
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.23
• IUPAC Name: 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CC2C1
• InChI: InChI=1S/C32H33ClFN7O3/c1-7-22(43)39-13-18(5)40-19(15-39)14-38(6)29-24-30(36-27(25(29)33)23-20(34)9-8-10-21(23)42)41(32(44)37-31(24)40)28-17(4)11-12-35-26(28)16(2)3/h7-12,16,18-19,42H,1,13-15H2,2-6H3
• InChIKey: LMOSCODJVILXPI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	4.81
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 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 165159277) is 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CC2C1.

What is the InChIKey of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is LMOSCODJVILXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O3/c1-7-22(43)39-13-18(5)40-19(15-39)14-38(6)29-24-30(36-27(25(29)33)23-20(34)9-8-10-21(23)42)41(32(44)37-31(24)40)28-17(4)11-12-35-26(28)16(2)3/h7-12,16,18-19,42H,1,13-15H2,2-6H3.

What are the key properties of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 618.11 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 165159277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).