16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C37H34F2N6O4 — CID 167547472

About 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167547472) has the molecular formula C37H34F2N6O4 and a molecular weight of 664.71 g/mol. Its IUPAC name is 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167547472
• Molecular Formula: C37H34F2N6O4
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.26
• IUPAC Name: 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(F)ccc6c5C(=O)CC=C6)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H34F2N6O4/c1-7-27(47)43-17-25-36(48)42(6)34-33(44(25)16-20(43)5)22-15-24(39)31(29-23(38)12-11-21-9-8-10-26(46)28(21)29)41-35(22)45(37(34)49)32-19(4)13-14-40-30(32)18(2)3/h7-9,11-15,18,20,25H,1,10,16-17H2,2-6H3
• InChIKey: OEYSJTXDYFSBHU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 108.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
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 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167547472) is 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(F)ccc6c5C(=O)CC=C6)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is OEYSJTXDYFSBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N6O4/c1-7-27(47)43-17-25-36(48)42(6)34-33(44(25)16-20(43)5)22-15-24(39)31(29-23(38)12-11-21-9-8-10-26(46)28(21)29)41-35(22)45(37(34)49)32-19(4)13-14-40-30(32)18(2)3/h7-9,11-15,18,20,25H,1,10,16-17H2,2-6H3.

What are the key properties of 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 664.71 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-fluoro-15-(2-fluoro-8-oxo-7H-naphthalen-1-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167547472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).