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

C29H26FN5O6 — CID 155532165

IUPAC1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N/N=C/c4ccc(OC)c(O)c4)c(F)cc3c2=O)cc1O
InChIInChI=1S/C29H26FN5O6/c1-40-26-7-3-16(9-24(26)36)13-31-33-22-12-23-19(11-21(22)30)28(38)20(15-35(23)18-5-6-18)29(39)34-32-14-17-4-8-27(41-2)25(37)10-17/h3-4,7-15,18,33,36-37H,5-6H2,1-2H3,(H,34,39)/b31-13+,32-14+
InChIKeyWIPCVEZIGSHCFP-GCFMLEDASA-N
MW559.55 g/mol
LogP4.11
Rot. Bonds9

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

1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide (PubChem CID 155532165) has the molecular formula C29H26FN5O6 and a molecular weight of 559.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
PubChem CID155532165
Molecular FormulaC29H26FN5O6
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC Name1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N/N=C/c4ccc(OC)c(O)c4)c(F)cc3c2=O)cc1O
InChIInChI=1S/C29H26FN5O6/c1-40-26-7-3-16(9-24(26)36)13-31-33-22-12-23-19(11-21(22)30)28(38)20(15-35(23)18-5-6-18)29(39)34-32-14-17-4-8-27(41-2)25(37)10-17/h3-4,7-15,18,33,36-37H,5-6H2,1-2H3,(H,34,39)/b31-13+,32-14+
InChIKeyWIPCVEZIGSHCFP-GCFMLEDASA-N
XLogP4.11
TPSA146.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide (CID 155532165) is 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide is COc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N/N=C/c4ccc(OC)c(O)c4)c(F)cc3c2=O)cc1O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is WIPCVEZIGSHCFP-GCFMLEDASA-N. The full InChI is InChI=1S/C29H26FN5O6/c1-40-26-7-3-16(9-24(26)36)13-31-33-22-12-23-19(11-21(22)30)28(38)20(15-35(23)18-5-6-18)29(39)34-32-14-17-4-8-27(41-2)25(37)10-17/h3-4,7-15,18,33,36-37H,5-6H2,1-2H3,(H,34,39)/b31-13+,32-14+.
What are the key properties of 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide?
1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155532165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).