(8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

C19H20ClN — CID 146199988

IUPAC(8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(c1)[C@H]1CC2CCCN1Cc1ccccc1
InChIInChI=1S/C19H20ClN/c20-16-8-9-17-15-7-4-10-21(19(11-15)18(17)12-16)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15,19H,4,7,10-11,13H2/t15?,19-/m1/s1
InChIKeyWPBSIQPMBZYUMF-XCWJXAQQSA-N
MW297.83 g/mol
LogP5.16
Rot. Bonds2

About (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

(8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (PubChem CID 146199988) has the molecular formula C19H20ClN and a molecular weight of 297.83 g/mol. Its IUPAC name is (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
PubChem CID146199988
Molecular FormulaC19H20ClN
Molecular Weight297.83 g/mol
Exact Mass297.13
IUPAC Name(8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(c1)[C@H]1CC2CCCN1Cc1ccccc1
InChIInChI=1S/C19H20ClN/c20-16-8-9-17-15-7-4-10-21(19(11-15)18(17)12-16)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15,19H,4,7,10-11,13H2/t15?,19-/m1/s1
InChIKeyWPBSIQPMBZYUMF-XCWJXAQQSA-N
XLogP5.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.83
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene with MolForge

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Related Compounds

(1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
CID 146199989
(8R)-9-benzyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 146498040
5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825921
(1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
CID 122576891
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
[4-[[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 150173425
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
1-[(4-chlorophenyl)methyl]-2-(3-methylphenyl)pyrrolidine
CID 20895828
(2R)-1-benzyl-2-(2,6-dimethoxyphenyl)pyrrolidine
CID 124500714
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339176
2-chloro-4-[(2-phenylpyrrolidin-1-yl)methyl]phenol
CID 82974669

Frequently Asked Questions

What is the IUPAC name of (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (CID 146199988) is (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is Clc1ccc2c(c1)[C@H]1CC2CCCN1Cc1ccccc1.
What is the InChIKey of (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is WPBSIQPMBZYUMF-XCWJXAQQSA-N. The full InChI is InChI=1S/C19H20ClN/c20-16-8-9-17-15-7-4-10-21(19(11-15)18(17)12-16)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15,19H,4,7,10-11,13H2/t15?,19-/m1/s1.
What are the key properties of (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
(8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 297.83 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 146199988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).