7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

About 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 98065512) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID	98065512
Molecular Formula	C24H29FN4O3S
Molecular Weight	472.59 g/mol
Exact Mass	472.19
IUPAC Name	7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILES	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@@H]4C[C@@H]5CC[C@@H]4C5)CC3)cc21
InChI	InChI=1S/C24H29FN4O3S/c1-2-27-13-17(23(31)32)22(30)16-11-18(25)21(12-20(16)27)28-5-7-29(8-6-28)24(33)26-19-10-14-3-4-15(19)9-14/h11-15,19H,2-10H2,1H3,(H,26,33)(H,31,32)/t14-,15-,19-/m1/s1
InChIKey	MADKRCFUDKADEC-SPYBWZPUSA-N
XLogP	3.04
TPSA	77.81 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 98065512) is 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@@H]4C[C@@H]5CC[C@@H]4C5)CC3)cc21.

What is the InChIKey of 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MADKRCFUDKADEC-SPYBWZPUSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-2-27-13-17(23(31)32)22(30)16-11-18(25)21(12-20(16)27)28-5-7-29(8-6-28)24(33)26-19-10-14-3-4-15(19)9-14/h11-15,19H,2-10H2,1H3,(H,26,33)(H,31,32)/t14-,15-,19-/m1/s1.

What are the key properties of 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 98065512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).