5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide

C27H25ClFN3O — CID 143674292

IUPAC5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)ccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]31C2
InChIInChI=1S/C27H25ClFN3O/c1-30-25(33)23-13-20(28)3-2-17(23)8-10-26-11-9-19-12-24-18(14-27(19,26)16-26)15-31-32(24)22-6-4-21(29)5-7-22/h2-7,12-13,15H,8-11,14,16H2,1H3,(H,30,33)/t26-,27-/m1/s1
InChIKeyCRCYTMPLDKPUCX-KAYWLYCHSA-N
MW461.97 g/mol
LogP5.77
Rot. Bonds5

About 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide

5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide (PubChem CID 143674292) has the molecular formula C27H25ClFN3O and a molecular weight of 461.97 g/mol. Its IUPAC name is 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide
PubChem CID143674292
Molecular FormulaC27H25ClFN3O
Molecular Weight461.97 g/mol
Exact Mass461.17
IUPAC Name5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)ccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]31C2
InChIInChI=1S/C27H25ClFN3O/c1-30-25(33)23-13-20(28)3-2-17(23)8-10-26-11-9-19-12-24-18(14-27(19,26)16-26)15-31-32(24)22-6-4-21(29)5-7-22/h2-7,12-13,15H,8-11,14,16H2,1H3,(H,30,33)/t26-,27-/m1/s1
InChIKeyCRCYTMPLDKPUCX-KAYWLYCHSA-N
XLogP5.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide 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

5-chloro-2-[2-[(12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]benzamide
CID 143661760
2-[2-[2-[(12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenyl]acetamide
CID 143674275
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71456433
5-[2-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 85088793
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methyliodanuidylbenzamide
CID 163735981
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 24964076
methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate
CID 24945306
methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate
CID 70973336
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 59612799
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluorobenzamide;2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]-5-fluorobenzamide
CID 159213279
(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
N-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]acetamide
CID 24945224

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide?
The IUPAC name of 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide (CID 143674292) is 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide.
What is the SMILES notation for 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide?
The canonical SMILES for 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide is CNC(=O)c1cc(Cl)ccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]31C2.
What is the InChIKey of 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide?
The InChIKey is CRCYTMPLDKPUCX-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H25ClFN3O/c1-30-25(33)23-13-20(28)3-2-17(23)8-10-26-11-9-19-12-24-18(14-27(19,26)16-26)15-31-32(24)22-6-4-21(29)5-7-22/h2-7,12-13,15H,8-11,14,16H2,1H3,(H,30,33)/t26-,27-/m1/s1.
What are the key properties of 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide?
5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide has a molecular weight of 461.97 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 143674292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).