1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid

C27H27FN4O5 — CID 59180834

About 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59180834) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59180834
• Molecular Formula: C27H27FN4O5
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CCCC[C@@H](/N=C/c3cccc([N+](=O)[O-])c3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C27H27FN4O5/c1-16-24-21(26(33)22(27(34)35)15-31(24)19-8-9-19)12-23(28)25(16)30-10-3-2-6-18(14-30)29-13-17-5-4-7-20(11-17)32(36)37/h4-5,7,11-13,15,18-19H,2-3,6,8-10,14H2,1H3,(H,34,35)/b29-13+/t18-/m1/s1
• InChIKey: UOHRMKWUUSMOFI-QDYAICPJSA-N
• XLogP: 4.87
• TPSA: 118.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 59180834) is 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCCC[C@@H](/N=C/c3cccc([N+](=O)[O-])c3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UOHRMKWUUSMOFI-QDYAICPJSA-N. The full InChI is InChI=1S/C27H27FN4O5/c1-16-24-21(26(33)22(27(34)35)15-31(24)19-8-9-19)12-23(28)25(16)30-10-3-2-6-18(14-30)29-13-17-5-4-7-20(11-17)32(36)37/h4-5,7,11-13,15,18-19H,2-3,6,8-10,14H2,1H3,(H,34,35)/b29-13+/t18-/m1/s1.

What are the key properties of 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 506.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59180834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).