[9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

C23H24F2N2O4 — CID 87403780

IUPAC[9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCOc1cc2c(cc1OCC(F)F)C1CC(OC(C)=O)CCC1N=C2c1cccnc1
InChIInChI=1S/C23H24F2N2O4/c1-13(28)31-15-5-6-19-17(8-15)16-9-21(30-12-22(24)25)20(29-2)10-18(16)23(27-19)14-4-3-7-26-11-14/h3-4,7,9-11,15,17,19,22H,5-6,8,12H2,1-2H3
InChIKeyCKZOOVYFFOCYGR-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.15
Rot. Bonds6

About [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

[9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 87403780) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID87403780
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name[9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCOc1cc2c(cc1OCC(F)F)C1CC(OC(C)=O)CCC1N=C2c1cccnc1
InChIInChI=1S/C23H24F2N2O4/c1-13(28)31-15-5-6-19-17(8-15)16-9-21(30-12-22(24)25)20(29-2)10-18(16)23(27-19)14-4-3-7-26-11-14/h3-4,7,9-11,15,17,19,22H,5-6,8,12H2,1-2H3
InChIKeyCKZOOVYFFOCYGR-UHFFFAOYSA-N
XLogP4.15
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 87403780) is [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is COc1cc2c(cc1OCC(F)F)C1CC(OC(C)=O)CCC1N=C2c1cccnc1.
What is the InChIKey of [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is CKZOOVYFFOCYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-13(28)31-15-5-6-19-17(8-15)16-9-21(30-12-22(24)25)20(29-2)10-18(16)23(27-19)14-4-3-7-26-11-14/h3-4,7,9-11,15,17,19,22H,5-6,8,12H2,1-2H3.
What are the key properties of [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 430.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 87403780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).