8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole

C27H31ClFN5O5 — CID 67785475

About 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole (PubChem CID 67785475) has the molecular formula C27H31ClFN5O5 and a molecular weight of 560.03 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole
• PubChem CID: 67785475
• Molecular Formula: C27H31ClFN5O5
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.20
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole
• SMILES: CCC(C)(C)OC(=O)NCC1=CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.c1c[nH]cn1
• InChI: InChI=1S/C24H27ClFN3O5.C3H4N2/c1-4-24(2,3)34-23(33)27-10-13-7-8-28(11-13)20-17(26)9-15-19(18(20)25)29(14-5-6-14)12-16(21(15)30)22(31)32;1-2-5-3-4-1/h7,9,12,14H,4-6,8,10-11H2,1-3H3,(H,27,33)(H,31,32);1-3H,(H,4,5)
• InChIKey: BQWZXVIYGPSXJY-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 129.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole (CID 67785475) is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole.

What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole?

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole is CCC(C)(C)OC(=O)NCC1=CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.c1c[nH]cn1.

What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole?

The InChIKey is BQWZXVIYGPSXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O5.C3H4N2/c1-4-24(2,3)34-23(33)27-10-13-7-8-28(11-13)20-17(26)9-15-19(18(20)25)29(14-5-6-14)12-16(21(15)30)22(31)32;1-2-5-3-4-1/h7,9,12,14H,4-6,8,10-11H2,1-3H3,(H,27,33)(H,31,32);1-3H,(H,4,5).

What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole?

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole has a molecular weight of 560.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylbutan-2-yloxycarbonylamino)methyl]-2,5-dihydropyrrol-1-yl]-4-oxoquinoline-3-carboxylic acid;1H-imidazole is sourced from PubChem (CID 67785475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).