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

C33H31F4N4O3+ — CID 166056516

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

1-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one (PubChem CID 166056516) has the molecular formula C33H31F4N4O3+ and a molecular weight of 607.63 g/mol. Its IUPAC name is 1-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
• PubChem CID: 166056516
• Molecular Formula: C33H31F4N4O3+
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.23
• IUPAC Name: 1-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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(F)c(-c4c(C)ccnc4C(C)C)c4c(F)[n+](-c5c(O)cccc5F)c(F)cc4c3N2CC1C
• InChI: InChI=1S/C33H30F4N4O3/c1-6-24(43)39-14-19-15-44-32-28(36)27(25-17(4)10-11-38-29(25)16(2)3)26-20(30(32)40(19)13-18(39)5)12-23(35)41(33(26)37)31-21(34)8-7-9-22(31)42/h6-12,16,18-19H,1,13-15H2,2-5H3/p+1
• InChIKey: IKHXTDFWNFLHEW-UHFFFAOYSA-O
• XLogP: 5.86
• TPSA: 69.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one (CID 166056516) is 1-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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(F)c(-c4c(C)ccnc4C(C)C)c4c(F)[n+](-c5c(O)cccc5F)c(F)cc4c3N2CC1C.

What is the InChIKey of 1-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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 IKHXTDFWNFLHEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30F4N4O3/c1-6-24(43)39-14-19-15-44-32-28(36)27(25-17(4)10-11-38-29(25)16(2)3)26-20(30(32)40(19)13-18(39)5)12-23(35)41(33(26)37)31-21(34)8-7-9-22(31)42/h6-12,16,18-19H,1,13-15H2,2-5H3/p+1.

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

1-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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 607.63 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5-diaza-15-azoniatetracyclo[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 166056516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).