N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

C25H24FN5O4 — CID 56961416

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C25H24FN5O4/c26-19-10-17-20(11-21(19)30-7-5-27-6-8-30)31(16-2-3-16)13-18(24(17)32)25(33)29-28-12-15-1-4-22-23(9-15)35-14-34-22/h1,4,9-13,16,27H,2-3,5-8,14H2,(H,29,33)/b28-12+
InChIKeyZOPWVCIVTWGJQR-KVSWJAHQSA-N
MW477.50 g/mol
LogP2.38
Rot. Bonds5

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 56961416) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
PubChem CID56961416
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C25H24FN5O4/c26-19-10-17-20(11-21(19)30-7-5-27-6-8-30)31(16-2-3-16)13-18(24(17)32)25(33)29-28-12-15-1-4-22-23(9-15)35-14-34-22/h1,4,9-13,16,27H,2-3,5-8,14H2,(H,29,33)/b28-12+
InChIKeyZOPWVCIVTWGJQR-KVSWJAHQSA-N
XLogP2.38
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (CID 56961416) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The InChIKey is ZOPWVCIVTWGJQR-KVSWJAHQSA-N. The full InChI is InChI=1S/C25H24FN5O4/c26-19-10-17-20(11-21(19)30-7-5-27-6-8-30)31(16-2-3-16)13-18(24(17)32)25(33)29-28-12-15-1-4-22-23(9-15)35-14-34-22/h1,4,9-13,16,27H,2-3,5-8,14H2,(H,29,33)/b28-12+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 56961416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).