[2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium

C23H20F2N3O4+ — CID 145111773

IUPAC[2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium
SMILESC=CC(=O)N1CC/C(=C\c2ccc(F)c([NH2+]O)c2)C(=O)/C(=C/c2ccc(F)c(N=O)c2)C1
InChIInChI=1S/C23H19F2N3O4/c1-2-22(29)28-8-7-16(9-14-3-5-18(24)20(11-14)26-31)23(30)17(13-28)10-15-4-6-19(25)21(12-15)27-32/h2-6,9-12,26,31H,1,7-8,13H2/p+1/b16-9+,17-10+
InChIKeyRSJCOTNSTOKKOK-CZCYGEDCSA-O
MW440.43 g/mol
LogP3.40
Rot. Bonds5

About [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium

[2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium (PubChem CID 145111773) has the molecular formula C23H20F2N3O4+ and a molecular weight of 440.43 g/mol. Its IUPAC name is [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium.

Molecular Properties

Compound Name[2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium
PubChem CID145111773
Molecular FormulaC23H20F2N3O4+
Molecular Weight440.43 g/mol
Exact Mass440.14
IUPAC Name[2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium
SMILESC=CC(=O)N1CC/C(=C\c2ccc(F)c([NH2+]O)c2)C(=O)/C(=C/c2ccc(F)c(N=O)c2)C1
InChIInChI=1S/C23H19F2N3O4/c1-2-22(29)28-8-7-16(9-14-3-5-18(24)20(11-14)26-31)23(30)17(13-28)10-15-4-6-19(25)21(12-15)27-32/h2-6,9-12,26,31H,1,7-8,13H2/p+1/b16-9+,17-10+
InChIKeyRSJCOTNSTOKKOK-CZCYGEDCSA-O
XLogP3.40
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 71523377
CID 71523377
CID 807827
CID 807827
CID 155534324
CID 155534324
CID 71584436
CID 71584436
CID 7599274
CID 7599274
CID 118989091
CID 118989091
CID 2163316
CID 2163316
CID 78097461
CID 78097461
CID 88053183
CID 88053183
CID 121439899
CID 121439899
CID 121449275
CID 121449275
CID 130438744
CID 130438744

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium?
The IUPAC name of [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium (CID 145111773) is [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium.
What is the SMILES notation for [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium?
The canonical SMILES for [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium is C=CC(=O)N1CC/C(=C\c2ccc(F)c([NH2+]O)c2)C(=O)/C(=C/c2ccc(F)c(N=O)c2)C1.
What is the InChIKey of [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium?
The InChIKey is RSJCOTNSTOKKOK-CZCYGEDCSA-O. The full InChI is InChI=1S/C23H19F2N3O4/c1-2-22(29)28-8-7-16(9-14-3-5-18(24)20(11-14)26-31)23(30)17(13-28)10-15-4-6-19(25)21(12-15)27-32/h2-6,9-12,26,31H,1,7-8,13H2/p+1/b16-9+,17-10+.
What are the key properties of [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium?
[2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium has a molecular weight of 440.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium is sourced from PubChem (CID 145111773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).