2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol

C18H15ClN4O2 — CID 118241208

IUPAC2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol
SMILESCc1nc2cccnc2n2c(-c3cc(OCCO)ccc3Cl)ncc12
InChIInChI=1S/C18H15ClN4O2/c1-11-16-10-21-17(23(16)18-15(22-11)3-2-6-20-18)13-9-12(25-8-7-24)4-5-14(13)19/h2-6,9-10,24H,7-8H2,1H3
InChIKeyKRQWAINTWUCDOZ-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.28
Rot. Bonds4

About 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol

2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol (PubChem CID 118241208) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol
PubChem CID118241208
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol
SMILESCc1nc2cccnc2n2c(-c3cc(OCCO)ccc3Cl)ncc12
InChIInChI=1S/C18H15ClN4O2/c1-11-16-10-21-17(23(16)18-15(22-11)3-2-6-20-18)13-9-12(25-8-7-24)4-5-14(13)19/h2-6,9-10,24H,7-8H2,1H3
InChIKeyKRQWAINTWUCDOZ-UHFFFAOYSA-N
XLogP3.28
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol
CID 118241200
3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 118241244
7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 142717793
1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine
CID 90030050
1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol
CID 118241287
2-hydroxyethyl 2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetate;methane
CID 70357001
N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine
CID 90174758
2-[2-(4-chlorophenyl)-1-methylbenzimidazol-5-yl]oxyethanol
CID 10494614
2-quinolin-3-yloxyethanol
CID 102847036
8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 123270888
[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methanol
CID 5090775
9-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine
CID 10981942

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol?
The IUPAC name of 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol (CID 118241208) is 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol.
What is the SMILES notation for 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol?
The canonical SMILES for 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol is Cc1nc2cccnc2n2c(-c3cc(OCCO)ccc3Cl)ncc12.
What is the InChIKey of 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol?
The InChIKey is KRQWAINTWUCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-11-16-10-21-17(23(16)18-15(22-11)3-2-6-20-18)13-9-12(25-8-7-24)4-5-14(13)19/h2-6,9-10,24H,7-8H2,1H3.
What are the key properties of 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol?
2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol has a molecular weight of 354.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol is sourced from PubChem (CID 118241208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).