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

C34H34F4N4O4 — CID 167204265

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

1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one (PubChem CID 167204265) has the molecular formula C34H34F4N4O4 and a molecular weight of 638.66 g/mol. Its IUPAC name is 1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one
• PubChem CID: 167204265
• Molecular Formula: C34H34F4N4O4
• Molecular Weight: 638.66 g/mol
• Exact Mass: 638.25
• IUPAC Name: 1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2COc3cc(-c4c(C)ccnc4C(C)C)c4c(c3N2CC1C)C=C(C(F)(F)F)N(c1c(O)cccc1F)C4O
• InChI: InChI=1S/C34H34F4N4O4/c1-6-27(44)40-15-20-16-46-25-12-21(28-18(4)10-11-39-30(28)17(2)3)29-22(31(25)41(20)14-19(40)5)13-26(34(36,37)38)42(33(29)45)32-23(35)8-7-9-24(32)43/h6-13,17,19-20,33,43,45H,1,14-16H2,2-5H3
• InChIKey: BDGWKQGESFTMEZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
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 1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one (CID 167204265) is 1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one is C=CC(=O)N1CC2COc3cc(-c4c(C)ccnc4C(C)C)c4c(c3N2CC1C)C=C(C(F)(F)F)N(c1c(O)cccc1F)C4O.

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

The InChIKey is BDGWKQGESFTMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N4O4/c1-6-27(44)40-15-20-16-46-25-12-21(28-18(4)10-11-39-30(28)17(2)3)29-22(31(25)41(20)14-19(40)5)13-26(34(36,37)38)42(33(29)45)32-23(35)8-7-9-24(32)43/h6-13,17,19-20,33,43,45H,1,14-16H2,2-5H3.

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

1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one has a molecular weight of 638.66 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[15-(2-fluoro-6-hydroxyphenyl)-14-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-(trifluoromethyl)-9-oxa-2,5,15-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18),16-tetraen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 167204265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).