5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C19H20ClNO — CID 44825921

IUPAC5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1ccc(CN2CCC3CC2c2cc(Cl)ccc23)cc1
InChIInChI=1S/C19H20ClNO/c1-22-16-5-2-13(3-6-16)12-21-9-8-14-10-19(21)18-11-15(20)4-7-17(14)18/h2-7,11,14,19H,8-10,12H2,1H3
InChIKeyZIEZOPLNSZFWFY-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.78
Rot. Bonds3

About 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 44825921) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID44825921
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1ccc(CN2CCC3CC2c2cc(Cl)ccc23)cc1
InChIInChI=1S/C19H20ClNO/c1-22-16-5-2-13(3-6-16)12-21-9-8-14-10-19(21)18-11-15(20)4-7-17(14)18/h2-7,11,14,19H,8-10,12H2,1H3
InChIKeyZIEZOPLNSZFWFY-UHFFFAOYSA-N
XLogP4.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene with MolForge

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Related Compounds

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CID 146199989
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6-[(2S)-1-[(4-methoxyphenyl)methyl]azetidin-2-yl]-2-methylpyrimidin-4-amine
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CID 158556619
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CID 110008065
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CID 118217160
[1-benzyl-2-(4-methoxyphenyl)piperidin-4-yl]methanol
CID 154394421
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CID 79397697
(2R)-2-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidine
CID 99966709
1-[(4-methoxyphenyl)methyl]-N-pyridin-4-ylazetidine-2-carboxamide
CID 139020635
(4-methoxyphenyl)methyl 2-(1-carbamoyl-4-hydroxypiperidin-2-yl)-5-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 44825921) is 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is COc1ccc(CN2CCC3CC2c2cc(Cl)ccc23)cc1.
What is the InChIKey of 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is ZIEZOPLNSZFWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO/c1-22-16-5-2-13(3-6-16)12-21-9-8-14-10-19(21)18-11-15(20)4-7-17(14)18/h2-7,11,14,19H,8-10,12H2,1H3.
What are the key properties of 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 313.83 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 44825921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).