(1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C22H19Cl2NO — CID 6350653

IUPAC(1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@H]2CC[C@H]1/C(=C/c1ccccc1Cl)C(=O)/C2=C\c1ccccc1Cl
InChIInChI=1S/C22H19Cl2NO/c1-25-20-10-11-21(25)17(13-15-7-3-5-9-19(15)24)22(26)16(20)12-14-6-2-4-8-18(14)23/h2-9,12-13,20-21H,10-11H2,1H3/b16-12-,17-13-/t20-,21-/m0/s1
InChIKeyBPSIHESMRAEMQU-QSYBTHHASA-N
MW384.31 g/mol
LogP5.51
Rot. Bonds2

About (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 6350653) has the molecular formula C22H19Cl2NO and a molecular weight of 384.31 g/mol. Its IUPAC name is (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID6350653
Molecular FormulaC22H19Cl2NO
Molecular Weight384.31 g/mol
Exact Mass383.08
IUPAC Name(1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@H]2CC[C@H]1/C(=C/c1ccccc1Cl)C(=O)/C2=C\c1ccccc1Cl
InChIInChI=1S/C22H19Cl2NO/c1-25-20-10-11-21(25)17(13-15-7-3-5-9-19(15)24)22(26)16(20)12-14-6-2-4-8-18(14)23/h2-9,12-13,20-21H,10-11H2,1H3/b16-12-,17-13-/t20-,21-/m0/s1
InChIKeyBPSIHESMRAEMQU-QSYBTHHASA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1892847
(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 5714150
(2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 15517827
(2E,4E)-2,4-bis[(4-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 5702998
2,4-Dibenzylidene-8-methyl-8-aza-bicyclo[3.2.1]octan-3-one
CID 5761597
1-(2-Chloro-phenyl)-3-[4-(4-chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 14970534
4-[3-(4-Chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 45263203
(E)-1-(2-chlorophenyl)-5-(piperidin-1-yl)pent-1-en-3-one hydrochloride
CID 49797207
8-[2-(4-Chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62738930
3,5-Bis[(2-chlorophenyl)methylene]-1-propylazaperhydroin-4-one
CID 6523018
(2E,4E)-2,4-bis(2-fluorobenzylidene)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 12004766
(2E,4E)-2,4-Bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 44565506

Frequently Asked Questions

What is the IUPAC name of (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 6350653) is (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@H]2CC[C@H]1/C(=C/c1ccccc1Cl)C(=O)/C2=C\c1ccccc1Cl.
What is the InChIKey of (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is BPSIHESMRAEMQU-QSYBTHHASA-N. The full InChI is InChI=1S/C22H19Cl2NO/c1-25-20-10-11-21(25)17(13-15-7-3-5-9-19(15)24)22(26)16(20)12-14-6-2-4-8-18(14)23/h2-9,12-13,20-21H,10-11H2,1H3/b16-12-,17-13-/t20-,21-/m0/s1.
What are the key properties of (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 384.31 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,4Z,5S)-2,4-bis[(2-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 6350653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).