2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol

C17H20ClN3O — CID 121288664

IUPAC2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol
SMILESOC(CC1c2ncc(Cl)cc2-c2cncn21)C1CCCCC1
InChIInChI=1S/C17H20ClN3O/c18-12-6-13-15-9-19-10-21(15)14(17(13)20-8-12)7-16(22)11-4-2-1-3-5-11/h6,8-11,14,16,22H,1-5,7H2
InChIKeySRJRHUWALHUANK-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.83
Rot. Bonds3

About 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol

2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol (PubChem CID 121288664) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol.

Molecular Properties

Compound Name2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol
PubChem CID121288664
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol
SMILESOC(CC1c2ncc(Cl)cc2-c2cncn21)C1CCCCC1
InChIInChI=1S/C17H20ClN3O/c18-12-6-13-15-9-19-10-21(15)14(17(13)20-8-12)7-16(22)11-4-2-1-3-5-11/h6,8-11,14,16,22H,1-5,7H2
InChIKeySRJRHUWALHUANK-UHFFFAOYSA-N
XLogP3.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol?
The IUPAC name of 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol (CID 121288664) is 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol.
What is the SMILES notation for 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol?
The canonical SMILES for 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol is OC(CC1c2ncc(Cl)cc2-c2cncn21)C1CCCCC1.
What is the InChIKey of 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol?
The InChIKey is SRJRHUWALHUANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c18-12-6-13-15-9-19-10-21(15)14(17(13)20-8-12)7-16(22)11-4-2-1-3-5-11/h6,8-11,14,16,22H,1-5,7H2.
What are the key properties of 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol?
2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol has a molecular weight of 317.82 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol is sourced from PubChem (CID 121288664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).