15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one

C37H41FN4O4 — CID 167669450

About 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one

15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one (PubChem CID 167669450) has the molecular formula C37H41FN4O4 and a molecular weight of 624.76 g/mol. Its IUPAC name is 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one.

Molecular Properties

• Compound Name: 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one
• PubChem CID: 167669450
• Molecular Formula: C37H41FN4O4
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.31
• IUPAC Name: 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one
• SMILES: C=CC(=O)N1CC2COc3c(C(C)C)c(-c4c(C)ccnc4C(C)C)c4c(=O)n(-c5c(O)cccc5F)c(C)cc4c3N2CC1C
• InChI: InChI=1S/C37H41FN4O4/c1-9-28(44)40-17-24-18-46-36-29(19(2)3)32(30-21(6)13-14-39-33(30)20(4)5)31-25(34(36)41(24)16-23(40)8)15-22(7)42(37(31)45)35-26(38)11-10-12-27(35)43/h9-15,19-20,23-24,43H,1,16-18H2,2-8H3
• InChIKey: ZLGWGQIWTOBRFH-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one?

The IUPAC name of 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one (CID 167669450) is 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one.

What is the SMILES notation for 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one?

The canonical SMILES for 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one is C=CC(=O)N1CC2COc3c(C(C)C)c(-c4c(C)ccnc4C(C)C)c4c(=O)n(-c5c(O)cccc5F)c(C)cc4c3N2CC1C.

What is the InChIKey of 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one?

The InChIKey is ZLGWGQIWTOBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN4O4/c1-9-28(44)40-17-24-18-46-36-29(19(2)3)32(30-21(6)13-14-39-33(30)20(4)5)31-25(34(36)41(24)16-23(40)8)15-22(7)42(37(31)45)35-26(38)11-10-12-27(35)43/h9-15,19-20,23-24,43H,1,16-18H2,2-8H3.

What are the key properties of 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one?

15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one has a molecular weight of 624.76 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2-fluoro-6-hydroxyphenyl)-4,16-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-5-prop-2-enoyl-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-14-one is sourced from PubChem (CID 167669450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).