1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

C23H23F3N6O — CID 166594759

IUPAC1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1nnc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3
InChIInChI=1S/C23H23F3N6O/c1-12(15-4-3-5-16(6-15)23(24,25)26)27-19-17-10-31(20(33)22-7-14(8-22)9-22)11-18(17)32-13(2)29-30-21(32)28-19/h3-6,12,14H,7-11H2,1-2H3,(H,27,28,30)/t12-,14?,22?/m1/s1
InChIKeyFDCPVWBSLDUVRD-RMCVLPRYSA-N
MW456.47 g/mol
LogP4.27
Rot. Bonds4

About 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (PubChem CID 166594759) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
PubChem CID166594759
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1nnc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3
InChIInChI=1S/C23H23F3N6O/c1-12(15-4-3-5-16(6-15)23(24,25)26)27-19-17-10-31(20(33)22-7-14(8-22)9-22)11-18(17)32-13(2)29-30-21(32)28-19/h3-6,12,14H,7-11H2,1-2H3,(H,27,28,30)/t12-,14?,22?/m1/s1
InChIKeyFDCPVWBSLDUVRD-RMCVLPRYSA-N
XLogP4.27
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-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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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-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 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (CID 166594759) is 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-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 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-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 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is Cc1nnc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3.
What is the InChIKey of 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The InChIKey is FDCPVWBSLDUVRD-RMCVLPRYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-12(15-4-3-5-16(6-15)23(24,25)26)27-19-17-10-31(20(33)22-7-14(8-22)9-22)11-18(17)32-13(2)29-30-21(32)28-19/h3-6,12,14H,7-11H2,1-2H3,(H,27,28,30)/t12-,14?,22?/m1/s1.
What are the key properties of 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-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 456.47 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-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 166594759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).