1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one

C37H38F3N3O3 — CID 166056244

About 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one

1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one (PubChem CID 166056244) has the molecular formula C37H38F3N3O3 and a molecular weight of 629.72 g/mol. Its IUPAC name is 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
• PubChem CID: 166056244
• Molecular Formula: C37H38F3N3O3
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.29
• IUPAC Name: 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2COc3c(C(C)C)c(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc4c3N2CC1C
• InChI: InChI=1S/C37H38F3N3O3/c1-8-27(45)42-16-22-17-46-37-28(18(2)3)33(29-20(6)12-13-41-35(29)19(4)5)30-23(36(37)43(22)15-21(42)7)14-25(39)32(34(30)40)31-24(38)10-9-11-26(31)44/h8-14,18-19,21-22,44H,1,15-17H2,2-7H3
• InChIKey: PZXULSITBABNOX-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one (CID 166056244) is 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one is C=CC(=O)N1CC2COc3c(C(C)C)c(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc4c3N2CC1C.

What is the InChIKey of 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?

The InChIKey is PZXULSITBABNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N3O3/c1-8-27(45)42-16-22-17-46-37-28(18(2)3)33(29-20(6)12-13-41-35(29)19(4)5)30-23(36(37)43(22)15-21(42)7)14-25(39)32(34(30)40)31-24(38)10-9-11-26(31)44/h8-14,18-19,21-22,44H,1,15-17H2,2-7H3.

What are the key properties of 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?

1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one has a molecular weight of 629.72 g/mol, XLogP of 8.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-propan-2-yl-9-oxa-2,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 166056244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).