(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C17H15Cl2NO — CID 101168414

IUPAC(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(Cl)=C(NCc2ccccc2)[C@]2(Cl)[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C17H15Cl2NO/c18-14-15(21)13-11-6-7-12(8-11)17(13,19)16(14)20-9-10-4-2-1-3-5-10/h1-7,11-13,20H,8-9H2/t11-,12+,13+,17-/m1/s1
InChIKeyGWNPNMBOMQEDAN-ZOPJHEKZSA-N
MW320.22 g/mol
LogP3.61
Rot. Bonds3

About (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 101168414) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID101168414
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(Cl)=C(NCc2ccccc2)[C@]2(Cl)[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C17H15Cl2NO/c18-14-15(21)13-11-6-7-12(8-11)17(13,19)16(14)20-9-10-4-2-1-3-5-10/h1-7,11-13,20H,8-9H2/t11-,12+,13+,17-/m1/s1
InChIKeyGWNPNMBOMQEDAN-ZOPJHEKZSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
2,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 12920439
(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088700
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
CID 132545663
(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one
CID 98557730
(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
CID 134958952
(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124754837
(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene
CID 118951753
3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
CID 145166607
N-benzyl-4-chloroaniline chloride
CID 45109713
1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 101168414) is (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(Cl)=C(NCc2ccccc2)[C@]2(Cl)[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is GWNPNMBOMQEDAN-ZOPJHEKZSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c18-14-15(21)13-11-6-7-12(8-11)17(13,19)16(14)20-9-10-4-2-1-3-5-10/h1-7,11-13,20H,8-9H2/t11-,12+,13+,17-/m1/s1.
What are the key properties of (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 320.22 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 101168414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).