10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H33FN5O3+ — CID 3666025

About 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3666025) has the molecular formula C28H33FN5O3+ and a molecular weight of 506.60 g/mol. Its IUPAC name is 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 3666025
• Molecular Formula: C28H33FN5O3+
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.26
• IUPAC Name: 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CCn1cc(C(=O)N2CCC3CC2Cn2c3cccc2=O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21
• InChI: InChI=1S/C28H32FN5O3/c1-3-31-17-21(27(36)20-14-22(29)25(15-24(20)31)32-11-9-30(2)10-12-32)28(37)33-8-7-18-13-19(33)16-34-23(18)5-4-6-26(34)35/h4-6,14-15,17-19H,3,7-13,16H2,1-2H3/p+1
• InChIKey: FRAAUNSBDSLMFP-UHFFFAOYSA-O
• XLogP: 1.06
• TPSA: 71.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3666025) is 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCn1cc(C(=O)N2CCC3CC2Cn2c3cccc2=O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21.

What is the InChIKey of 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is FRAAUNSBDSLMFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32FN5O3/c1-3-31-17-21(27(36)20-14-22(29)25(15-24(20)31)32-11-9-30(2)10-12-32)28(37)33-8-7-18-13-19(33)16-34-23(18)5-4-6-26(34)35/h4-6,14-15,17-19H,3,7-13,16H2,1-2H3/p+1.

What are the key properties of 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 506.60 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3666025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).