(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

C23H20ClNO2 — CID 102129670

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2C(c3cccc(Cl)c3)[C@H]42)cc1
InChIInChI=1S/C23H20ClNO2/c1-11-5-7-14(8-6-11)25-22(26)20-15-10-16(21(20)23(25)27)19-17(18(15)19)12-3-2-4-13(24)9-12/h2-9,15-21H,10H2,1H3/t15-,16+,17?,18-,19+,20+,21-
InChIKeyTVAJMSARQKKXFU-VCKKMPECSA-N
MW377.87 g/mol
LogP4.43
Rot. Bonds2

About (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

(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 (PubChem CID 102129670) has the molecular formula C23H20ClNO2 and a molecular weight of 377.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102129670
Molecular FormulaC23H20ClNO2
Molecular Weight377.87 g/mol
Exact Mass377.12
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2C(c3cccc(Cl)c3)[C@H]42)cc1
InChIInChI=1S/C23H20ClNO2/c1-11-5-7-14(8-6-11)25-22(26)20-15-10-16(21(20)23(25)27)19-17(18(15)19)12-3-2-4-13(24)9-12/h2-9,15-21H,10H2,1H3/t15-,16+,17?,18-,19+,20+,21-
InChIKeyTVAJMSARQKKXFU-VCKKMPECSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2C(c3cccc(Cl)c3)[C@H]42)cc1.
What is the InChIKey of (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?
The InChIKey is TVAJMSARQKKXFU-VCKKMPECSA-N. The full InChI is InChI=1S/C23H20ClNO2/c1-11-5-7-14(8-6-11)25-22(26)20-15-10-16(21(20)23(25)27)19-17(18(15)19)12-3-2-4-13(24)9-12/h2-9,15-21H,10H2,1H3/t15-,16+,17?,18-,19+,20+,21-.
What are the key properties of (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?
(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 has a molecular weight of 377.87 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102129670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).