1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide

C27H20F3N5O2 — CID 155513776

IUPAC1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1)c1cn(C2CC2)c2cc(N/N=C/c3ccc(F)cc3)c(F)cc2c1=O
InChIInChI=1S/C27H20F3N5O2/c28-18-5-1-16(2-6-18)13-31-33-24-12-25-21(11-23(24)30)26(36)22(15-35(25)20-9-10-20)27(37)34-32-14-17-3-7-19(29)8-4-17/h1-8,11-15,20,33H,9-10H2,(H,34,37)/b31-13+,32-14+
InChIKeyYFDDFMBQXLWDKB-GCFMLEDASA-N
MW503.48 g/mol
LogP4.96
Rot. Bonds7

About 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide

1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide (PubChem CID 155513776) has the molecular formula C27H20F3N5O2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
PubChem CID155513776
Molecular FormulaC27H20F3N5O2
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Name1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1)c1cn(C2CC2)c2cc(N/N=C/c3ccc(F)cc3)c(F)cc2c1=O
InChIInChI=1S/C27H20F3N5O2/c28-18-5-1-16(2-6-18)13-31-33-24-12-25-21(11-23(24)30)26(36)22(15-35(25)20-9-10-20)27(37)34-32-14-17-3-7-19(29)8-4-17/h1-8,11-15,20,33H,9-10H2,(H,34,37)/b31-13+,32-14+
InChIKeyYFDDFMBQXLWDKB-GCFMLEDASA-N
XLogP4.96
TPSA87.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide (CID 155513776) is 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide is O=C(N/N=C/c1ccc(F)cc1)c1cn(C2CC2)c2cc(N/N=C/c3ccc(F)cc3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is YFDDFMBQXLWDKB-GCFMLEDASA-N. The full InChI is InChI=1S/C27H20F3N5O2/c28-18-5-1-16(2-6-18)13-31-33-24-12-25-21(11-23(24)30)26(36)22(15-35(25)20-9-10-20)27(37)34-32-14-17-3-7-19(29)8-4-17/h1-8,11-15,20,33H,9-10H2,(H,34,37)/b31-13+,32-14+.
What are the key properties of 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide?
1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 503.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]-7-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155513776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).