1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C22H26FN3O3 — CID 151921030

About 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 151921030) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 151921030
• Molecular Formula: C22H26FN3O3
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.20
• IUPAC Name: 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(C)CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CC2
• InChI: InChI=1S/C22H26FN3O3/c1-24(2)9-13-10-25(12-22(13)5-6-22)19-8-18-15(7-17(19)23)20(27)16(21(28)29)11-26(18)14-3-4-14/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,28,29)
• InChIKey: SWTPMTRVTDDGKE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 151921030) is 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CN(C)CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CC2.

What is the InChIKey of 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is SWTPMTRVTDDGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-24(2)9-13-10-25(12-22(13)5-6-22)19-8-18-15(7-17(19)23)20(27)16(21(28)29)11-26(18)14-3-4-14/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,28,29).

What are the key properties of 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[7-[(dimethylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 151921030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).