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

C26H23ClFN3O — CID 143661760

IUPAC5-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
SMILESNC(=O)c1cc(Cl)ccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31C2
InChIInChI=1S/C26H23ClFN3O/c27-19-2-1-16(22(12-19)24(29)32)7-9-25-10-8-18-11-23-17(13-26(18,25)15-25)14-30-31(23)21-5-3-20(28)4-6-21/h1-6,11-12,14H,7-10,13,15H2,(H2,29,32)/t25-,26?/m1/s1
InChIKeyFEDZWVWHWFISRH-DCWQJPKNSA-N
MW447.94 g/mol
LogP5.51
Rot. Bonds5

About 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

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 (PubChem CID 143661760) has the molecular formula C26H23ClFN3O and a molecular weight of 447.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID143661760
Molecular FormulaC26H23ClFN3O
Molecular Weight447.94 g/mol
Exact Mass447.15
IUPAC Name5-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
SMILESNC(=O)c1cc(Cl)ccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31C2
InChIInChI=1S/C26H23ClFN3O/c27-19-2-1-16(22(12-19)24(29)32)7-9-25-10-8-18-11-23-17(13-26(18,25)15-25)14-30-31(23)21-5-3-20(28)4-6-21/h1-6,11-12,14H,7-10,13,15H2,(H2,29,32)/t25-,26?/m1/s1
InChIKeyFEDZWVWHWFISRH-DCWQJPKNSA-N
XLogP5.51
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-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
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide
CID 71452929
5-[2-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 85088793
2-[2-[4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]pyridine-3-carboxamide
CID 75964928
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-methoxybenzamide
CID 24945047
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
(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
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
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
CID 67475182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1cc(Cl)ccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31C2.
What is the InChIKey of 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?
The InChIKey is FEDZWVWHWFISRH-DCWQJPKNSA-N. The full InChI is InChI=1S/C26H23ClFN3O/c27-19-2-1-16(22(12-19)24(29)32)7-9-25-10-8-18-11-23-17(13-26(18,25)15-25)14-30-31(23)21-5-3-20(28)4-6-21/h1-6,11-12,14H,7-10,13,15H2,(H2,29,32)/t25-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.94 g/mol, XLogP of 5.51, 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-[(12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]benzamide is sourced from PubChem (CID 143661760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).