9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C21H25F2N5O2 — CID 167204173

About 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167204173) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167204173
• Molecular Formula: C21H25F2N5O2
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.20
• IUPAC Name: 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: Cc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(C1CNC1)C(=O)C1CN(C)C(C)CN31
• InChI: InChI=1S/C21H25F2N5O2/c1-10-8-27-15(9-25(10)3)20(29)28(12-6-24-7-12)19-18(27)13-5-14(22)11(2)16(23)17(13)26(4)21(19)30/h5,10,12,15,24H,6-9H2,1-4H3
• InChIKey: JUSZIRBEPWLHJU-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 60.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167204173) is 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is Cc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(C1CNC1)C(=O)C1CN(C)C(C)CN31.

What is the InChIKey of 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is JUSZIRBEPWLHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-10-8-27-15(9-25(10)3)20(29)28(12-6-24-7-12)19-18(27)13-5-14(22)11(2)16(23)17(13)26(4)21(19)30/h5,10,12,15,24H,6-9H2,1-4H3.

What are the key properties of 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 417.46 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167204173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).