2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol

C22H25ClFN5O3S — CID 177319584

IUPAC2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol
SMILESCOC(CNC(O)CC1N=C(c2ccc(Cl)cc2F)c2c(sc(C)c2C)-n2cnnc21)OC
InChIInChI=1S/C22H25ClFN5O3S/c1-11-12(2)33-22-19(11)20(14-6-5-13(23)7-15(14)24)27-16(21-28-26-10-29(21)22)8-17(30)25-9-18(31-3)32-4/h5-7,10,16-18,25,30H,8-9H2,1-4H3
InChIKeyHBKPLHDHFHMQCY-UHFFFAOYSA-N
MW493.99 g/mol
LogP3.55
Rot. Bonds8

About 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol

2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol (PubChem CID 177319584) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol.

Molecular Properties

Compound Name2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol
PubChem CID177319584
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol
SMILESCOC(CNC(O)CC1N=C(c2ccc(Cl)cc2F)c2c(sc(C)c2C)-n2cnnc21)OC
InChIInChI=1S/C22H25ClFN5O3S/c1-11-12(2)33-22-19(11)20(14-6-5-13(23)7-15(14)24)27-16(21-28-26-10-29(21)22)8-17(30)25-9-18(31-3)32-4/h5-7,10,16-18,25,30H,8-9H2,1-4H3
InChIKeyHBKPLHDHFHMQCY-UHFFFAOYSA-N
XLogP3.55
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol with MolForge

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Related Compounds

7-(4-chlorophenyl)-9-(methoxymethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 177132425
(2S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-hydroxyethyl]amino]propan-2-ol
CID 126693181
tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 54755841
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethane-1,1-diol
CID 123715073
1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one
CID 135273184
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262858
methyl 2-[(9S)-7-[4-(2,4-difluorophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91315393
tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 177132406
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(2R)-2-hydroxypropyl]acetamide
CID 126693180
methyl 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-hydroxyacetate
CID 178022771
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(ethylamino)ethanol
CID 155027059
(9R)-7-(4-chlorophenyl)-9-ethyl-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171650365

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol?
The IUPAC name of 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol (CID 177319584) is 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol.
What is the SMILES notation for 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol?
The canonical SMILES for 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol is COC(CNC(O)CC1N=C(c2ccc(Cl)cc2F)c2c(sc(C)c2C)-n2cnnc21)OC.
What is the InChIKey of 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol?
The InChIKey is HBKPLHDHFHMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-11-12(2)33-22-19(11)20(14-6-5-13(23)7-15(14)24)27-16(21-28-26-10-29(21)22)8-17(30)25-9-18(31-3)32-4/h5-7,10,16-18,25,30H,8-9H2,1-4H3.
What are the key properties of 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol?
2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol has a molecular weight of 493.99 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chloro-2-fluorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2,2-dimethoxyethylamino)ethanol is sourced from PubChem (CID 177319584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).