1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid

C23H28FN3O4 — CID 139640945

About 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 139640945) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139640945
• Molecular Formula: C23H28FN3O4
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.21
• IUPAC Name: 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2C[C@@H](N(C)C)C3(CC3)C2)c(F)c(C)c2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C23H28FN3O4/c1-12-16-18(27(13-5-6-13)9-14(20(16)28)22(29)30)21(31-4)19(17(12)24)26-10-15(25(2)3)23(11-26)7-8-23/h9,13,15H,5-8,10-11H2,1-4H3,(H,29,30)/t15-/m1/s1
• InChIKey: NBIAFGHFOYGINB-OAHLLOKOSA-N
• XLogP: 3.02
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 139640945) is 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid is COc1c(N2C[C@@H](N(C)C)C3(CC3)C2)c(F)c(C)c2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NBIAFGHFOYGINB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-12-16-18(27(13-5-6-13)9-14(20(16)28)22(29)30)21(31-4)19(17(12)24)26-10-15(25(2)3)23(11-26)7-8-23/h9,13,15H,5-8,10-11H2,1-4H3,(H,29,30)/t15-/m1/s1.

What are the key properties of 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 429.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139640945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).