[3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol

C22H21Cl2FN2O — CID 134840789

IUPAC[3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol
SMILESOCc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(CCCF)ccc1-2
InChIInChI=1S/C22H21Cl2FN2O/c23-16-7-9-21(19(24)12-16)27-22-17-8-6-14(3-2-10-25)11-15(17)4-1-5-18(22)20(13-28)26-27/h6-9,11-12,28H,1-5,10,13H2
InChIKeyCKGLCQIPLHLJKA-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.73
Rot. Bonds5

About [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol

[3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol (PubChem CID 134840789) has the molecular formula C22H21Cl2FN2O and a molecular weight of 419.33 g/mol. Its IUPAC name is [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol.

Molecular Properties

Compound Name[3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol
PubChem CID134840789
Molecular FormulaC22H21Cl2FN2O
Molecular Weight419.33 g/mol
Exact Mass418.10
IUPAC Name[3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol
SMILESOCc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(CCCF)ccc1-2
InChIInChI=1S/C22H21Cl2FN2O/c23-16-7-9-21(19(24)12-16)27-22-17-8-6-14(3-2-10-25)11-15(17)4-1-5-18(22)20(13-28)26-27/h6-9,11-12,28H,1-5,10,13H2
InChIKeyCKGLCQIPLHLJKA-UHFFFAOYSA-N
XLogP5.73
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol with MolForge

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Related Compounds

1-[12-Chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol
CID 59450184
1-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanol
CID 71654047
2-[1-(2-Chlorophenyl)-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol
CID 59632167
2-[1-(2-Chlorophenyl)-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol
CID 59632168
2-[3-[4-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]phenyl]propan-2-ol
CID 59632371
2-[3-[3-Chloro-4-[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]phenyl]propan-2-ol
CID 59632378
4-[1-(4-Chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]pentane-1,4-diol
CID 68274015
2-[1-(2-Chlorophenyl)-5-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-2-ol
CID 68655505
[1-(2,4-Dichloro-phenyl)-4-methyl-5-(4-trifluoromethyl-phenyl)-1H-pyrazol-3-yl]-methanol
CID 89907507
[1-(2-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(2-phenylphenyl)methanol
CID 141219570
[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-pyrazol-3-yl]methanol
CID 16086920
[1,5-Bis(4-chlorophenyl)pyrazol-3-yl]methanol
CID 123876865

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol?
The IUPAC name of [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol (CID 134840789) is [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol.
What is the SMILES notation for [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol?
The canonical SMILES for [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol is OCc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(CCCF)ccc1-2.
What is the InChIKey of [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol?
The InChIKey is CKGLCQIPLHLJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O/c23-16-7-9-21(19(24)12-16)27-22-17-8-6-14(3-2-10-25)11-15(17)4-1-5-18(22)20(13-28)26-27/h6-9,11-12,28H,1-5,10,13H2.
What are the key properties of [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol?
[3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol has a molecular weight of 419.33 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorophenyl)-12-(3-fluoropropyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]methanol is sourced from PubChem (CID 134840789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).