2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C56H53BrF2N6O6 — CID 159844156

About 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 159844156) has the molecular formula C56H53BrF2N6O6 and a molecular weight of 1023.98 g/mol. Its IUPAC name is 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
• PubChem CID: 159844156
• Molecular Formula: C56H53BrF2N6O6
• Molecular Weight: 1023.98 g/mol
• Exact Mass: 1022.32
• IUPAC Name: 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
• SMILES: BrCc1ccc2ccccc2c1.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5ccccc5c4)CC3)c(F)cc2c1=O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
• InChI: InChI=1S/C28H26FN3O3.C17H18FN3O3.C11H9Br/c29-24-14-22-25(32(21-7-8-21)17-23(27(22)33)28(34)35)15-26(24)31-11-9-30(10-12-31)16-18-5-6-19-3-1-2-4-20(19)13-18;18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-6,13-15,17,21H,7-12,16H2,(H,34,35);7-10,19H,1-6H2,(H,23,24);1-7H,8H2
• InChIKey: NPBQVVMMEPZHME-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 140.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.98
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?

The IUPAC name of 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 159844156) is 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

What is the SMILES notation for 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?

The canonical SMILES for 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is BrCc1ccc2ccccc2c1.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5ccccc5c4)CC3)c(F)cc2c1=O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.

What is the InChIKey of 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?

The InChIKey is NPBQVVMMEPZHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3.C17H18FN3O3.C11H9Br/c29-24-14-22-25(32(21-7-8-21)17-23(27(22)33)28(34)35)15-26(24)31-11-9-30(10-12-31)16-18-5-6-19-3-1-2-4-20(19)13-18;18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-6,13-15,17,21H,7-12,16H2,(H,34,35);7-10,19H,1-6H2,(H,23,24);1-7H,8H2.

What are the key properties of 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?

2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 1023.98 g/mol, XLogP of 9.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 159844156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).