4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol

C18H20ClNO — CID 11595240

IUPAC4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol
SMILESCN1CCc2ccccc2Cc2c(ccc(O)c2Cl)CC1
InChIInChI=1S/C18H20ClNO/c1-20-10-8-13-4-2-3-5-15(13)12-16-14(9-11-20)6-7-17(21)18(16)19/h2-7,21H,8-12H2,1H3
InChIKeyUBVTUPXDRIQNKR-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.67
Rot. Bonds

About 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol

4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol (PubChem CID 11595240) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol.

Molecular Properties

Compound Name4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol
PubChem CID11595240
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol
SMILESCN1CCc2ccccc2Cc2c(ccc(O)c2Cl)CC1
InChIInChI=1S/C18H20ClNO/c1-20-10-8-13-4-2-3-5-15(13)12-16-14(9-11-20)6-7-17(21)18(16)19/h2-7,21H,8-12H2,1H3
InChIKeyUBVTUPXDRIQNKR-UHFFFAOYSA-N
XLogP3.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Skf 82958
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7-Chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
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CID 10020353
6-Chloro-2,3,4,5-tetrahydro-3-methyl-1-(3-methylphenyl)-1H-3-benzazepine-7,8-diol
CID 133538
(1S)-7-chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
CID 6603800
SKF-82958 (hydrobromide)
CID 9909521
SKF 83565 hydrobromide
CID 11957697
8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CID 146266
7-Methyl-5,6,7,8,9,14-hexahydrodibenzo[d,g]azecin-3-ol
CID 11558055
4-Chloro-3-hydroxy-7-methyl-5,6,7,8,9,14-hexahydrodibenzo[d,g]azecine
CID 11681599
SCH-23390 hydrochloride
CID 11957535

Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol?
The IUPAC name of 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol (CID 11595240) is 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol.
What is the SMILES notation for 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol?
The canonical SMILES for 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol is CN1CCc2ccccc2Cc2c(ccc(O)c2Cl)CC1.
What is the InChIKey of 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol?
The InChIKey is UBVTUPXDRIQNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-20-10-8-13-4-2-3-5-15(13)12-16-14(9-11-20)6-7-17(21)18(16)19/h2-7,21H,8-12H2,1H3.
What are the key properties of 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol?
4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol has a molecular weight of 301.82 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-5-ol is sourced from PubChem (CID 11595240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).