[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

C24H24F4N6O — CID 166476262

IUPAC[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1nnc2nc(NC(C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)[C@@H](F)C2)C3
InChIInChI=1S/C24H24F4N6O/c1-12(14-4-3-5-16(6-14)24(26,27)28)29-20-17-10-33(21(35)23-7-15(8-23)18(25)9-23)11-19(17)34-13(2)31-32-22(34)30-20/h3-6,12,15,18H,7-11H2,1-2H3,(H,29,30,32)/t12?,15?,18-,23?/m0/s1
InChIKeyFRJOWZXSHSNYHU-NRCANGOJSA-N
MW488.49 g/mol
LogP4.61
Rot. Bonds4

About [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (PubChem CID 166476262) has the molecular formula C24H24F4N6O and a molecular weight of 488.49 g/mol. Its IUPAC name is [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
PubChem CID166476262
Molecular FormulaC24H24F4N6O
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1nnc2nc(NC(C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)[C@@H](F)C2)C3
InChIInChI=1S/C24H24F4N6O/c1-12(14-4-3-5-16(6-14)24(26,27)28)29-20-17-10-33(21(35)23-7-15(8-23)18(25)9-23)11-19(17)34-13(2)31-32-22(34)30-20/h3-6,12,15,18H,7-11H2,1-2H3,(H,29,30,32)/t12?,15?,18-,23?/m0/s1
InChIKeyFRJOWZXSHSNYHU-NRCANGOJSA-N
XLogP4.61
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The IUPAC name of [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (CID 166476262) is [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone.
What is the SMILES notation for [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The canonical SMILES for [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is Cc1nnc2nc(NC(C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)[C@@H](F)C2)C3.
What is the InChIKey of [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The InChIKey is FRJOWZXSHSNYHU-NRCANGOJSA-N. The full InChI is InChI=1S/C24H24F4N6O/c1-12(14-4-3-5-16(6-14)24(26,27)28)29-20-17-10-33(21(35)23-7-15(8-23)18(25)9-23)11-19(17)34-13(2)31-32-22(34)30-20/h3-6,12,15,18H,7-11H2,1-2H3,(H,29,30,32)/t12?,15?,18-,23?/m0/s1.
What are the key properties of [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone has a molecular weight of 488.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is sourced from PubChem (CID 166476262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).