7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

About 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 68520247) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID	68520247
Molecular Formula	C22H25F2N3O4
Molecular Weight	433.46 g/mol
Exact Mass	433.18
IUPAC Name	7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILES	COc1c(N2CCCC(=C(C)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12
InChI	InChI=1S/C22H25F2N3O4/c1-11(8-25)12-4-3-5-26(9-12)19-16(24)6-13-18(21(19)31-2)27(17-7-15(17)23)10-14(20(13)28)22(29)30/h6,10,15,17H,3-5,7-9,25H2,1-2H3,(H,29,30)/t15-,17+/m0/s1
InChIKey	VKPKTBYBFXDABI-DOTOQJQBSA-N
XLogP	3.01
TPSA	97.79 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 68520247) is 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCCC(=C(C)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VKPKTBYBFXDABI-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-11(8-25)12-4-3-5-26(9-12)19-16(24)6-13-18(21(19)31-2)27(17-7-15(17)23)10-14(20(13)28)22(29)30/h6,10,15,17H,3-5,7-9,25H2,1-2H3,(H,29,30)/t15-,17+/m0/s1.

What are the key properties of 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68520247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).