(1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

C21H23Cl2NO — CID 10429578

IUPAC(1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3cc(Cl)c(O)c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1
InChIInChI=1S/C21H23Cl2NO/c1-13-17-11-15-10-16(22)20(25)19(23)18(15)21(13,2)8-9-24(17)12-14-6-4-3-5-7-14/h3-7,10,13,17,25H,8-9,11-12H2,1-2H3/t13-,17+,21+/m1/s1
InChIKeyVRJDMOMOIGTKNV-JRQSSSKMSA-N
MW376.33 g/mol
LogP5.42
Rot. Bonds2

About (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

(1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol (PubChem CID 10429578) has the molecular formula C21H23Cl2NO and a molecular weight of 376.33 g/mol. Its IUPAC name is (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
PubChem CID10429578
Molecular FormulaC21H23Cl2NO
Molecular Weight376.33 g/mol
Exact Mass375.12
IUPAC Name(1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3cc(Cl)c(O)c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1
InChIInChI=1S/C21H23Cl2NO/c1-13-17-11-15-10-16(22)20(25)19(23)18(15)21(13,2)8-9-24(17)12-14-6-4-3-5-7-14/h3-7,10,13,17,25H,8-9,11-12H2,1-2H3/t13-,17+,21+/m1/s1
InChIKeyVRJDMOMOIGTKNV-JRQSSSKMSA-N
XLogP5.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol with MolForge

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Related Compounds

(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide
CID 10452628
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(1R,9R,13R)-10-(furan-2-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 71716573
(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 59334307
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 101000893
(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol
CID 134834620
1-benzyl-3-tert-butyl-2-methylpyrrolidin-3-ol
CID 130546283
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol?
The IUPAC name of (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol (CID 10429578) is (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol.
What is the SMILES notation for (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol?
The canonical SMILES for (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol is C[C@@H]1[C@@H]2Cc3cc(Cl)c(O)c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1.
What is the InChIKey of (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol?
The InChIKey is VRJDMOMOIGTKNV-JRQSSSKMSA-N. The full InChI is InChI=1S/C21H23Cl2NO/c1-13-17-11-15-10-16(22)20(25)19(23)18(15)21(13,2)8-9-24(17)12-14-6-4-3-5-7-14/h3-7,10,13,17,25H,8-9,11-12H2,1-2H3/t13-,17+,21+/m1/s1.
What are the key properties of (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol?
(1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol has a molecular weight of 376.33 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol is sourced from PubChem (CID 10429578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).