(1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C24H20ClNO2 — CID 102134276

IUPAC(1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2/C(=C\c3ccc(Cl)cc3)[C@H]42)cc1
InChIInChI=1S/C24H20ClNO2/c1-12-2-8-15(9-3-12)26-23(27)21-17-11-18(22(21)24(26)28)20-16(19(17)20)10-13-4-6-14(25)7-5-13/h2-10,17-22H,11H2,1H3/b16-10-/t17-,18+,19+,20-,21+,22-/m0/s1
InChIKeyNTSRPINPKJVFCJ-KIYMSEGUSA-N
MW389.88 g/mol
LogP4.73
Rot. Bonds2

About (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

(1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 102134276) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID102134276
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC Name(1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2/C(=C\c3ccc(Cl)cc3)[C@H]42)cc1
InChIInChI=1S/C24H20ClNO2/c1-12-2-8-15(9-3-12)26-23(27)21-17-11-18(22(21)24(26)28)20-16(19(17)20)10-13-4-6-14(25)7-5-13/h2-10,17-22H,11H2,1H3/b16-10-/t17-,18+,19+,20-,21+,22-/m0/s1
InChIKeyNTSRPINPKJVFCJ-KIYMSEGUSA-N
XLogP4.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione with MolForge

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Related Compounds

4-(4-chlorophenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 3560766
(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
(1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 125036947
(1R,2S,6R,7S,8R,10S)-9-(3-chlorophenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102129670
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 58445538
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567237
(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102129666
(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072911
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione
CID 163724863
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 102134276) is (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2/C(=C\c3ccc(Cl)cc3)[C@H]42)cc1.
What is the InChIKey of (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is NTSRPINPKJVFCJ-KIYMSEGUSA-N. The full InChI is InChI=1S/C24H20ClNO2/c1-12-2-8-15(9-3-12)26-23(27)21-17-11-18(22(21)24(26)28)20-16(19(17)20)10-13-4-6-14(25)7-5-13/h2-10,17-22H,11H2,1H3/b16-10-/t17-,18+,19+,20-,21+,22-/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
(1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 389.88 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 102134276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).