(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one

C22H19Br2NO — CID 161376953

IUPAC(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one
SMILESO=C1/C(=C/c2ccc(Br)cc2)C2(CCNCC2)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C22H19Br2NO/c23-17-5-1-15(2-6-17)13-19-21(26)20(22(19)9-11-25-12-10-22)14-16-3-7-18(24)8-4-16/h1-8,13-14,25H,9-12H2/b19-13-,20-14-
InChIKeyGJMGUXQLYMFILI-AXPXABNXSA-N
MW473.21 g/mol
LogP5.63
Rot. Bonds2

About (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one

(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one (PubChem CID 161376953) has the molecular formula C22H19Br2NO and a molecular weight of 473.21 g/mol. Its IUPAC name is (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one
PubChem CID161376953
Molecular FormulaC22H19Br2NO
Molecular Weight473.21 g/mol
Exact Mass470.98
IUPAC Name(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one
SMILESO=C1/C(=C/c2ccc(Br)cc2)C2(CCNCC2)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C22H19Br2NO/c23-17-5-1-15(2-6-17)13-19-21(26)20(22(19)9-11-25-12-10-22)14-16-3-7-18(24)8-4-16/h1-8,13-14,25H,9-12H2/b19-13-,20-14-
InChIKeyGJMGUXQLYMFILI-AXPXABNXSA-N
XLogP5.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.21
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenyl)methylidene]azepane
CID 71276688
4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride
CID 158063175
4-(4-bromophenyl)sulfonyl-4-fluoropiperidine
CID 69353674
(2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one
CID 118100348
(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 161376952
(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6303931
2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione
CID 56669523
2-bromo-7-methylspiro[fluorene-9,4'-piperidine]
CID 122492124
(3R)-3-(4-bromophenyl)pyrrolidin-3-amine
CID 125492002
N-[4-[1-(4-bromophenyl)ethylideneamino]piperidin-4-yl]formamide
CID 174001529
(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one
CID 5358072
(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
CID 6380226

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one?
The IUPAC name of (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one (CID 161376953) is (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one.
What is the SMILES notation for (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one?
The canonical SMILES for (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one is O=C1/C(=C/c2ccc(Br)cc2)C2(CCNCC2)/C1=C\c1ccc(Br)cc1.
What is the InChIKey of (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one?
The InChIKey is GJMGUXQLYMFILI-AXPXABNXSA-N. The full InChI is InChI=1S/C22H19Br2NO/c23-17-5-1-15(2-6-17)13-19-21(26)20(22(19)9-11-25-12-10-22)14-16-3-7-18(24)8-4-16/h1-8,13-14,25H,9-12H2/b19-13-,20-14-.
What are the key properties of (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one?
(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one has a molecular weight of 473.21 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one is sourced from PubChem (CID 161376953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).