[(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone

C23H22F3N3O4 — CID 177204923

IUPAC[(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone
SMILESNc1nc2c(c3c1COC3)C[C@H](C(=O)N1CCC[C@@H]3Oc4cc(C(F)(F)F)ccc4[C@@H]31)OC2
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)11-3-4-12-18(6-11)33-17-2-1-5-29(20(12)17)22(30)19-7-13-14-8-31-9-15(14)21(27)28-16(13)10-32-19/h3-4,6,17,19-20H,1-2,5,7-10H2,(H2,27,28)/t17-,19+,20-/m0/s1
InChIKeyKTJPJUOOYUOCRI-SXLOBPIMSA-N
MW461.44 g/mol
LogP3.28
Rot. Bonds1

About [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone

[(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone (PubChem CID 177204923) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone.

Molecular Properties

Compound Name[(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone
PubChem CID177204923
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name[(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone
SMILESNc1nc2c(c3c1COC3)C[C@H](C(=O)N1CCC[C@@H]3Oc4cc(C(F)(F)F)ccc4[C@@H]31)OC2
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)11-3-4-12-18(6-11)33-17-2-1-5-29(20(12)17)22(30)19-7-13-14-8-31-9-15(14)21(27)28-16(13)10-32-19/h3-4,6,17,19-20H,1-2,5,7-10H2,(H2,27,28)/t17-,19+,20-/m0/s1
InChIKeyKTJPJUOOYUOCRI-SXLOBPIMSA-N
XLogP3.28
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone?
The IUPAC name of [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone (CID 177204923) is [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone.
What is the SMILES notation for [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone?
The canonical SMILES for [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone is Nc1nc2c(c3c1COC3)C[C@H](C(=O)N1CCC[C@@H]3Oc4cc(C(F)(F)F)ccc4[C@@H]31)OC2.
What is the InChIKey of [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone?
The InChIKey is KTJPJUOOYUOCRI-SXLOBPIMSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c24-23(25,26)11-3-4-12-18(6-11)33-17-2-1-5-29(20(12)17)22(30)19-7-13-14-8-31-9-15(14)21(27)28-16(13)10-32-19/h3-4,6,17,19-20H,1-2,5,7-10H2,(H2,27,28)/t17-,19+,20-/m0/s1.
What are the key properties of [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone?
[(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone has a molecular weight of 461.44 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone is sourced from PubChem (CID 177204923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).