(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H16ClNO2 — CID 26975220

IUPAC(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C18H16ClNO2/c1-9(2)14-12-6-7-13(14)16-15(12)17(21)20(18(16)22)11-5-3-4-10(19)8-11/h3-8,12-13,15-16H,1-2H3/t12-,13+,15-,16-/m1/s1
InChIKeyCZORMLIIFXZLBC-OCVGTWLNSA-N
MW313.78 g/mol
LogP3.60
Rot. Bonds1

About (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 26975220) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID26975220
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C18H16ClNO2/c1-9(2)14-12-6-7-13(14)16-15(12)17(21)20(18(16)22)11-5-3-4-10(19)8-11/h3-8,12-13,15-16H,1-2H3/t12-,13+,15-,16-/m1/s1
InChIKeyCZORMLIIFXZLBC-OCVGTWLNSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4112984
(1R,2R,6R,7S)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27511631
(1R,2R,6S,7R)-4-(3,4-dichlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7244790
3-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98198582
2-chloro-5-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 7250774
(1R,2S,6S,7S)-4-(3,4-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541696
(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98204395
(1R,2R,6S,7S)-4-(3-bromo-4-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1009872
(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98051740
methyl 2-chloro-5-[(1R,2R,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7125318
methyl 2-chloro-5-[(1R,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 26475613
(1R,2S,6R,7R)-4-(4-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7118394

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 26975220) is (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CZORMLIIFXZLBC-OCVGTWLNSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-9(2)14-12-6-7-13(14)16-15(12)17(21)20(18(16)22)11-5-3-4-10(19)8-11/h3-8,12-13,15-16H,1-2H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 313.78 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 26975220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).