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

C27H26FN3O — CID 143674275

IUPAC2-[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
SMILESNC(=O)Cc1ccccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31C2
InChIInChI=1S/C27H26FN3O/c28-22-5-7-23(8-6-22)31-24-14-21-10-12-26(17-27(21,26)15-20(24)16-30-31)11-9-18-3-1-2-4-19(18)13-25(29)32/h1-8,14,16H,9-13,15,17H2,(H2,29,32)/t26-,27?/m1/s1
InChIKeyGZELKPPFIWIVNI-AVJYQCBHSA-N
MW427.52 g/mol
LogP4.78
Rot. Bonds6

About 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

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 (PubChem CID 143674275) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID143674275
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name2-[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
SMILESNC(=O)Cc1ccccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31C2
InChIInChI=1S/C27H26FN3O/c28-22-5-7-23(8-6-22)31-24-14-21-10-12-26(17-27(21,26)15-20(24)16-30-31)11-9-18-3-1-2-4-19(18)13-25(29)32/h1-8,14,16H,9-13,15,17H2,(H2,29,32)/t26-,27?/m1/s1
InChIKeyGZELKPPFIWIVNI-AVJYQCBHSA-N
XLogP4.78
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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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
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
(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
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
(5R)-1-(4-fluorophenyl)-5-[2-(2-iodophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 71102388
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
[2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium
CID 143661713
(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 59612819
1-[2-[2-[(5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]azetidin-2-one
CID 71102420
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-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol
CID 143661706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)Cc1ccccc1CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31C2.
What is the InChIKey of 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?
The InChIKey is GZELKPPFIWIVNI-AVJYQCBHSA-N. The full InChI is InChI=1S/C27H26FN3O/c28-22-5-7-23(8-6-22)31-24-14-21-10-12-26(17-27(21,26)15-20(24)16-30-31)11-9-18-3-1-2-4-19(18)13-25(29)32/h1-8,14,16H,9-13,15,17H2,(H2,29,32)/t26-,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143674275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).