(1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide

C19H21Cl2NO2 — CID 11896358

IUPAC(1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2[C@@H]3CC[C@@H]4[C@H](CC[C@@H]23)C4(Cl)Cl)c1
InChIInChI=1S/C19H21Cl2NO2/c1-10(23)11-3-2-4-12(9-11)22-18(24)17-13-5-7-15-16(19(15,20)21)8-6-14(13)17/h2-4,9,13-17H,5-8H2,1H3,(H,22,24)/t13-,14-,15-,16+,17?/m1/s1
InChIKeyWVWXYSKLKDXZJF-DNLWUEFJSA-N
MW366.29 g/mol
LogP4.68
Rot. Bonds3

About (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide

(1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide (PubChem CID 11896358) has the molecular formula C19H21Cl2NO2 and a molecular weight of 366.29 g/mol. Its IUPAC name is (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide.

Molecular Properties

Compound Name(1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide
PubChem CID11896358
Molecular FormulaC19H21Cl2NO2
Molecular Weight366.29 g/mol
Exact Mass365.09
IUPAC Name(1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2[C@@H]3CC[C@@H]4[C@H](CC[C@@H]23)C4(Cl)Cl)c1
InChIInChI=1S/C19H21Cl2NO2/c1-10(23)11-3-2-4-12(9-11)22-18(24)17-13-5-7-15-16(19(15,20)21)8-6-14(13)17/h2-4,9,13-17H,5-8H2,1H3,(H,22,24)/t13-,14-,15-,16+,17?/m1/s1
InChIKeyWVWXYSKLKDXZJF-DNLWUEFJSA-N
XLogP4.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide with MolForge

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Related Compounds

(1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 848278
N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 5061534
(1R,4R,6R,9R)-10,10-dichloro-N-(3,4-dichlorophenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 98229321
N-(3-acetylphenyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 18082486
N-(3-acetylphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66476131
(1S,4S,6S,9R)-10,10-dichloro-N-(4-methoxyphenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 6978027
(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98236239
N-(3-acetylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013625
trans-(1R,2R)-N-(3-acetylphenyl)-2-methylcyclopropane-1-carboxamide
CID 2111342
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
(4Z)-N-(3-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5285511
(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 880928

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide?
The IUPAC name of (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide (CID 11896358) is (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide.
What is the SMILES notation for (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide?
The canonical SMILES for (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide is CC(=O)c1cccc(NC(=O)C2[C@@H]3CC[C@@H]4[C@H](CC[C@@H]23)C4(Cl)Cl)c1.
What is the InChIKey of (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide?
The InChIKey is WVWXYSKLKDXZJF-DNLWUEFJSA-N. The full InChI is InChI=1S/C19H21Cl2NO2/c1-10(23)11-3-2-4-12(9-11)22-18(24)17-13-5-7-15-16(19(15,20)21)8-6-14(13)17/h2-4,9,13-17H,5-8H2,1H3,(H,22,24)/t13-,14-,15-,16+,17?/m1/s1.
What are the key properties of (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide?
(1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide has a molecular weight of 366.29 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,9R)-N-(3-acetylphenyl)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxamide is sourced from PubChem (CID 11896358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).