11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C34H31FN6O4 — CID 165159709

About 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 165159709) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 165159709
• Molecular Formula: C34H31FN6O4
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.24
• IUPAC Name: 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5cc(O)cc6ccccc56)c(F)c(c34)OCC2C1
• InChI: InChI=1S/C34H31FN6O4/c1-5-25(43)39-12-13-40-21(16-39)17-45-31-26-32(40)38-34(44)41(30-19(4)10-11-36-28(30)18(2)3)33(26)37-29(27(31)35)24-15-22(42)14-20-8-6-7-9-23(20)24/h5-11,14-15,18,21,42H,1,12-13,16-17H2,2-4H3
• InChIKey: GCBLMFUJABWZPW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 165159709) is 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5cc(O)cc6ccccc56)c(F)c(c34)OCC2C1.

What is the InChIKey of 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is GCBLMFUJABWZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O4/c1-5-25(43)39-12-13-40-21(16-39)17-45-31-26-32(40)38-34(44)41(30-19(4)10-11-36-28(30)18(2)3)33(26)37-29(27(31)35)24-15-22(42)14-20-8-6-7-9-23(20)24/h5-11,14-15,18,21,42H,1,12-13,16-17H2,2-4H3.

What are the key properties of 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 606.66 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-fluoro-12-(3-hydroxynaphthalen-1-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 165159709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).