11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C31H29ClFN5O4 — CID 165158807

About 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 165158807) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 165158807
• Molecular Formula: C31H29ClFN5O4
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.19
• IUPAC Name: 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(CC)ccnc4CC)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OCC2C1
• InChI: InChI=1S/C31H29ClFN5O4/c1-4-17-10-11-34-21(5-2)28(17)38-22-14-19(25-20(33)8-7-9-23(25)39)27(32)29-26(22)30(35-31(38)41)37-13-12-36(24(40)6-3)15-18(37)16-42-29/h6-11,14,18,39H,3-5,12-13,15-16H2,1-2H3
• InChIKey: SJVSELCNGFAWHY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The IUPAC name of 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165158807) is 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The canonical SMILES for 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(CC)ccnc4CC)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OCC2C1.

What is the InChIKey of 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The InChIKey is SJVSELCNGFAWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c1-4-17-10-11-34-21(5-2)28(17)38-22-14-19(25-20(33)8-7-9-23(25)39)27(32)29-26(22)30(35-31(38)41)37-13-12-36(24(40)6-3)15-18(37)16-42-29/h6-11,14,18,39H,3-5,12-13,15-16H2,1-2H3.

What are the key properties of 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 590.06 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 165158807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).