9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

C24H26F2N2O5 — CID 135296994

About 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (PubChem CID 135296994) has the molecular formula C24H26F2N2O5 and a molecular weight of 460.48 g/mol. Its IUPAC name is 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

Molecular Properties

• Compound Name: 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
• PubChem CID: 135296994
• Molecular Formula: C24H26F2N2O5
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.18
• IUPAC Name: 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
• SMILES: COc1cc2c(cc1OCC1CC(F)(F)C1)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C24H26F2N2O5/c1-23(2)5-4-17-14-7-21(33-12-13-9-24(25,26)10-13)20(32-3)6-15(14)18-8-19(29)16(22(30)31)11-27(18)28(17)23/h6-8,11,13,17H,4-5,9-10,12H2,1-3H3,(H,30,31)
• InChIKey: XMZPNBPCOMGNOW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The IUPAC name of 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (CID 135296994) is 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

What is the SMILES notation for 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The canonical SMILES for 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is COc1cc2c(cc1OCC1CC(F)(F)C1)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

The InChIKey is XMZPNBPCOMGNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O5/c1-23(2)5-4-17-14-7-21(33-12-13-9-24(25,26)10-13)20(32-3)6-15(14)18-8-19(29)16(22(30)31)11-27(18)28(17)23/h6-8,11,13,17H,4-5,9-10,12H2,1-3H3,(H,30,31).

What are the key properties of 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?

9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid has a molecular weight of 460.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135296994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).