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

C20H18ClNO2 — CID 98051740

IUPAC(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1C=C[C@@H]2C1=C1CCCC1
InChIInChI=1S/C20H18ClNO2/c21-12-6-3-7-13(10-12)22-19(23)17-14-8-9-15(18(17)20(22)24)16(14)11-4-1-2-5-11/h3,6-10,14-15,17-18H,1-2,4-5H2/t14-,15-,17+,18+/m1/s1
InChIKeyVFLQXXOFHCXXCN-LMSBXDPUSA-N
MW339.82 g/mol
LogP4.13
Rot. Bonds1

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

(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98051740) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98051740
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1C=C[C@@H]2C1=C1CCCC1
InChIInChI=1S/C20H18ClNO2/c21-12-6-3-7-13(10-12)22-19(23)17-14-8-9-15(18(17)20(22)24)16(14)11-4-1-2-5-11/h3,6-10,14-15,17-18H,1-2,4-5H2/t14-,15-,17+,18+/m1/s1
InChIKeyVFLQXXOFHCXXCN-LMSBXDPUSA-N
XLogP4.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.13
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 (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6S,7R)-4-(4-chlorophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 19915826
(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98052755
(1R,2S,6S,7S)-10-cyclohexylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11905649
(1R,2R,6S,7R)-10-cyclohexylidene-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100822716
(1R,2S,6S,7R)-10-cyclohexylidene-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306323
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-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975220
(1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124780130
(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98154463
(1R,2S,6R,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98171836
(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541211
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98051740) is (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1C=C[C@@H]2C1=C1CCCC1.
What is the InChIKey of (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VFLQXXOFHCXXCN-LMSBXDPUSA-N. The full InChI is InChI=1S/C20H18ClNO2/c21-12-6-3-7-13(10-12)22-19(23)17-14-8-9-15(18(17)20(22)24)16(14)11-4-1-2-5-11/h3,6-10,14-15,17-18H,1-2,4-5H2/t14-,15-,17+,18+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 339.82 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98051740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).