(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one

C23H17F2N3O4 — CID 130438744

IUPAC(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one
SMILESC=CC(=O)N1CC/C(=C/c2ccc(F)c(N=O)c2)C(=O)/C(=C\c2ccc(F)c(N=O)c2)C1
InChIInChI=1S/C23H17F2N3O4/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/h2-6,9-12H,1,7-8,13H2/b16-9-,17-10-
InChIKeyUWBCTRZFPCBLNM-CQRYCMKKSA-N
MW437.40 g/mol
LogP5.22
Rot. Bonds5

About (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one

(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one (PubChem CID 130438744) has the molecular formula C23H17F2N3O4 and a molecular weight of 437.40 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one
PubChem CID130438744
Molecular FormulaC23H17F2N3O4
Molecular Weight437.40 g/mol
Exact Mass437.12
IUPAC Name(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one
SMILESC=CC(=O)N1CC/C(=C/c2ccc(F)c(N=O)c2)C(=O)/C(=C\c2ccc(F)c(N=O)c2)C1
InChIInChI=1S/C23H17F2N3O4/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/h2-6,9-12H,1,7-8,13H2/b16-9-,17-10-
InChIKeyUWBCTRZFPCBLNM-CQRYCMKKSA-N
XLogP5.22
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 71523377
CID 71523377
CID 155534324
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CID 71584436
CID 71584436
CID 145951599
CID 145951599
CID 145955525
CID 145955525
CID 44473484
CID 44473484
CID 118989091
CID 118989091
CID 78097461
CID 78097461
CID 121439899
CID 121439899
CID 121449275
CID 121449275
CID 141330444
CID 141330444
CID 145111773
CID 145111773

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one (CID 130438744) is (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one is C=CC(=O)N1CC/C(=C/c2ccc(F)c(N=O)c2)C(=O)/C(=C\c2ccc(F)c(N=O)c2)C1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The InChIKey is UWBCTRZFPCBLNM-CQRYCMKKSA-N. The full InChI is InChI=1S/C23H17F2N3O4/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/h2-6,9-12H,1,7-8,13H2/b16-9-,17-10-.
What are the key properties of (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one has a molecular weight of 437.40 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one is sourced from PubChem (CID 130438744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).