1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

C25H26FN5O4 — CID 155537913

IUPAC1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1O
InChIInChI=1S/C25H26FN5O4/c1-35-23-5-2-15(10-22(23)32)13-28-29-25(34)18-14-31(16-3-4-16)20-12-21(30-8-6-27-7-9-30)19(26)11-17(20)24(18)33/h2,5,10-14,16,27,32H,3-4,6-9H2,1H3,(H,29,34)/b28-13+
InChIKeyVIHLWLXYSQQOTH-XODNFHPESA-N
MW479.51 g/mol
LogP2.36
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 155537913) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
PubChem CID155537913
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1O
InChIInChI=1S/C25H26FN5O4/c1-35-23-5-2-15(10-22(23)32)13-28-29-25(34)18-14-31(16-3-4-16)20-12-21(30-8-6-27-7-9-30)19(26)11-17(20)24(18)33/h2,5,10-14,16,27,32H,3-4,6-9H2,1H3,(H,29,34)/b28-13+
InChIKeyVIHLWLXYSQQOTH-XODNFHPESA-N
XLogP2.36
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.36
H-Bond Donors ≤ 53
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 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (CID 155537913) is 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is COc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The InChIKey is VIHLWLXYSQQOTH-XODNFHPESA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-35-23-5-2-15(10-22(23)32)13-28-29-25(34)18-14-31(16-3-4-16)20-12-21(30-8-6-27-7-9-30)19(26)11-17(20)24(18)33/h2,5,10-14,16,27,32H,3-4,6-9H2,1H3,(H,29,34)/b28-13+.
What are the key properties of 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 155537913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).