7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid

C28H23FN4O7 — CID 25198950

IUPAC7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C28H23FN4O7/c29-18-2-4-19(5-3-18)32-15-21(28(35)36)27(34)20-12-24(33(37)38)23(13-22(20)32)31-9-7-30(8-10-31)14-17-1-6-25-26(11-17)40-16-39-25/h1-6,11-13,15H,7-10,14,16H2,(H,35,36)
InChIKeyVZCPQKYPFXRGEP-UHFFFAOYSA-N
MW546.51 g/mol
LogP3.79
Rot. Bonds6

About 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 25198950) has the molecular formula C28H23FN4O7 and a molecular weight of 546.51 g/mol. Its IUPAC name is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID25198950
Molecular FormulaC28H23FN4O7
Molecular Weight546.51 g/mol
Exact Mass546.16
IUPAC Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C28H23FN4O7/c29-18-2-4-19(5-3-18)32-15-21(28(35)36)27(34)20-12-24(33(37)38)23(13-22(20)32)31-9-7-30(8-10-31)14-17-1-6-25-26(11-17)40-16-39-25/h1-6,11-13,15H,7-10,14,16H2,(H,35,36)
InChIKeyVZCPQKYPFXRGEP-UHFFFAOYSA-N
XLogP3.79
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 25198950) is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VZCPQKYPFXRGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O7/c29-18-2-4-19(5-3-18)32-15-21(28(35)36)27(34)20-12-24(33(37)38)23(13-22(20)32)31-9-7-30(8-10-31)14-17-1-6-25-26(11-17)40-16-39-25/h1-6,11-13,15H,7-10,14,16H2,(H,35,36).
What are the key properties of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 546.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25198950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).