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

C19H18ClNO2 — CID 11901215

IUPAC(1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC/C(C)=C1\[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12
InChIInChI=1S/C19H18ClNO2/c1-3-10(2)15-13-8-9-14(15)17-16(13)18(22)21(19(17)23)12-6-4-11(20)5-7-12/h4-9,13-14,16-17H,3H2,1-2H3/b15-10-/t13-,14+,16+,17+/m0/s1
InChIKeyLGNLDLCNCTWFEQ-ZXSIRKKCSA-N
MW327.81 g/mol
LogP3.99
Rot. Bonds2

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

(1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 11901215) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is (1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID11901215
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name(1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC/C(C)=C1\[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12
InChIInChI=1S/C19H18ClNO2/c1-3-10(2)15-13-8-9-14(15)17-16(13)18(22)21(19(17)23)12-6-4-11(20)5-7-12/h4-9,13-14,16-17H,3H2,1-2H3/b15-10-/t13-,14+,16+,17+/m0/s1
InChIKeyLGNLDLCNCTWFEQ-ZXSIRKKCSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.99
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)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6R,7R)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98140369
(1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11900572
4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3357502
(1S,2S,6R,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378402
(1S,2S,6S,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378399
10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3996852
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 4598419
(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
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,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)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 11901215) is (1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC/C(C)=C1\[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LGNLDLCNCTWFEQ-ZXSIRKKCSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-3-10(2)15-13-8-9-14(15)17-16(13)18(22)21(19(17)23)12-6-4-11(20)5-7-12/h4-9,13-14,16-17H,3H2,1-2H3/b15-10-/t13-,14+,16+,17+/m0/s1.
What are the key properties of (1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 327.81 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 11901215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).